4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide

C175H226F13N29O14 — CID 167533323

IUPAC4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide
SMILESCN(C)[C@H](CNC(=O)CC(CC1CC1)c1ccccc1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)C[C@@H](CC1CC1)c1cccnc1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)C[C@H](CC1CC1)c1cccnc1)Cc1ccc(C(N)=O)c(F)c1.Cc1cncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C(C)(C)C)c1.Cc1cncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C(C)(C)C)c1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N2CCCC2)C2(C(F)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N2CCCC2)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/2C26H31F4N5O2.2C25H35FN4O2.C25H32FN3O2.2C24H31FN4O2/c2*1-16-32-13-18(14-33-16)21(25(6-7-25)26(28,29)30)12-23(36)34-15-19(35-8-2-3-9-35)10-17-4-5-20(24(31)37)22(27)11-17;2*1-16-9-18(14-28-13-16)21(25(2,3)4)12-23(31)29-15-19(30(5)6)10-17-7-8-20(24(27)32)22(26)11-17;1-29(2)21(13-18-10-11-22(25(27)31)23(26)14-18)16-28-24(30)15-20(12-17-8-9-17)19-6-4-3-5-7-19;2*1-29(2)20(11-17-7-8-21(24(26)31)22(25)12-17)15-28-23(30)13-19(10-16-5-6-16)18-4-3-9-27-14-18/h2*4-5,11,13-14,19,21H,2-3,6-10,12,15H2,1H3,(H2,31,37)(H,34,36);2*7-9,11,13-14,19,21H,10,12,15H2,1-6H3,(H2,27,32)(H,29,31);3-7,10-11,14,17,20-21H,8-9,12-13,15-16H2,1-2H3,(H2,27,31)(H,28,30);2*3-4,7-9,12,14,16,19-20H,5-6,10-11,13,15H2,1-2H3,(H2,26,31)(H,28,30)/t19-,21+;19-,21-;19-,21+;19-,21-;20?,21-;19-,20+;19-,20-/m0000010/s1
InChIKeyAGKCBTWPWNUQEC-LGFFUZIQSA-N
MW3206.90 g/mol
LogP23.45
Rot. Bonds71

About 4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide

4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide (PubChem CID 167533323) has the molecular formula C175H226F13N29O14 and a molecular weight of 3206.90 g/mol. Its IUPAC name is 4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide
PubChem CID167533323
Molecular FormulaC175H226F13N29O14
Molecular Weight3206.90 g/mol
Exact Mass3204.77
IUPAC Name4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide
SMILESCN(C)[C@H](CNC(=O)CC(CC1CC1)c1ccccc1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)C[C@@H](CC1CC1)c1cccnc1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)C[C@H](CC1CC1)c1cccnc1)Cc1ccc(C(N)=O)c(F)c1.Cc1cncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C(C)(C)C)c1.Cc1cncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C(C)(C)C)c1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N2CCCC2)C2(C(F)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N2CCCC2)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/2C26H31F4N5O2.2C25H35FN4O2.C25H32FN3O2.2C24H31FN4O2/c2*1-16-32-13-18(14-33-16)21(25(6-7-25)26(28,29)30)12-23(36)34-15-19(35-8-2-3-9-35)10-17-4-5-20(24(31)37)22(27)11-17;2*1-16-9-18(14-28-13-16)21(25(2,3)4)12-23(31)29-15-19(30(5)6)10-17-7-8-20(24(27)32)22(26)11-17;1-29(2)21(13-18-10-11-22(25(27)31)23(26)14-18)16-28-24(30)15-20(12-17-8-9-17)19-6-4-3-5-7-19;2*1-29(2)20(11-17-7-8-21(24(26)31)22(25)12-17)15-28-23(30)13-19(10-16-5-6-16)18-4-3-9-27-14-18/h2*4-5,11,13-14,19,21H,2-3,6-10,12,15H2,1H3,(H2,31,37)(H,34,36);2*7-9,11,13-14,19,21H,10,12,15H2,1-6H3,(H2,27,32)(H,29,31);3-7,10-11,14,17,20-21H,8-9,12-13,15-16H2,1-2H3,(H2,27,31)(H,28,30);2*3-4,7-9,12,14,16,19-20H,5-6,10-11,13,15H2,1-2H3,(H2,26,31)(H,28,30)/t19-,21+;19-,21-;19-,21+;19-,21-;20?,21-;19-,20+;19-,20-/m0000010/s1
InChIKeyAGKCBTWPWNUQEC-LGFFUZIQSA-N
XLogP23.45
TPSA631.13 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds71
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003206.90
LogP ≤ 523.45
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1029

Analyze 4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide with MolForge

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Related Compounds

[(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 87180376
2-[4-[acetyl(cyclohexyl)amino]piperidin-1-yl]-N-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-phenylacetamide;N-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-phenyl-2-(4-phenylpiperidin-1-yl)acetamide;N-methyl-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-phenyl-2-(4-piperidin-4-ylpiperidin-1-yl)acetamide;N-[1-[4-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-phenylbutyl]piperidin-4-yl]benzamide;N-[1-[4-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-phenylbutyl]piperidin-4-yl]-N-pyridin-2-ylbenzamide
CID 91005618
[4-[5-[2-[6-Amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 123295430
[4-[4-[2-Amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
CID 123327139
[3-Methyl-4-[[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]methyl]-2-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-3-ylphenyl)methanone
CID 123596889
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide
CID 123801407
4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 123983390
1-[5-(azetidine-1-carbonyl)-3-pyridinyl]-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;5-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N,N-dimethylpyridine-3-carboxamide;5-[3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 129104306
2-[4-[[[6-[[2-[4-[[5-(2-Amino-2-oxoethyl)pyridin-2-yl]methylamino]-6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-2-yl]cyclopropyl]-[[6-(trifluoromethyl)pyridin-2-yl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 132179902
8-[Cyclopropylmethyl(methyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one;3-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzamide
CID 138522666
4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]pyridin-4-yl]-1-prop-2-enoylpiperidin-2-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 142437314
[4-[2-[2-Amino-5-[2-[4-ethyl-6-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]cyclopropyl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
CID 144227710

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide?
The IUPAC name of 4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide (CID 167533323) is 4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide.
What is the SMILES notation for 4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide?
The canonical SMILES for 4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide is CN(C)[C@H](CNC(=O)CC(CC1CC1)c1ccccc1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)C[C@@H](CC1CC1)c1cccnc1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)C[C@H](CC1CC1)c1cccnc1)Cc1ccc(C(N)=O)c(F)c1.Cc1cncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C(C)(C)C)c1.Cc1cncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C(C)(C)C)c1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N2CCCC2)C2(C(F)(F)F)CC2)cn1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N2CCCC2)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of 4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide?
The InChIKey is AGKCBTWPWNUQEC-LGFFUZIQSA-N. The full InChI is InChI=1S/2C26H31F4N5O2.2C25H35FN4O2.C25H32FN3O2.2C24H31FN4O2/c2*1-16-32-13-18(14-33-16)21(25(6-7-25)26(28,29)30)12-23(36)34-15-19(35-8-2-3-9-35)10-17-4-5-20(24(31)37)22(27)11-17;2*1-16-9-18(14-28-13-16)21(25(2,3)4)12-23(31)29-15-19(30(5)6)10-17-7-8-20(24(27)32)22(26)11-17;1-29(2)21(13-18-10-11-22(25(27)31)23(26)14-18)16-28-24(30)15-20(12-17-8-9-17)19-6-4-3-5-7-19;2*1-29(2)20(11-17-7-8-21(24(26)31)22(25)12-17)15-28-23(30)13-19(10-16-5-6-16)18-4-3-9-27-14-18/h2*4-5,11,13-14,19,21H,2-3,6-10,12,15H2,1H3,(H2,31,37)(H,34,36);2*7-9,11,13-14,19,21H,10,12,15H2,1-6H3,(H2,27,32)(H,29,31);3-7,10-11,14,17,20-21H,8-9,12-13,15-16H2,1-2H3,(H2,27,31)(H,28,30);2*3-4,7-9,12,14,16,19-20H,5-6,10-11,13,15H2,1-2H3,(H2,26,31)(H,28,30)/t19-,21+;19-,21-;19-,21+;19-,21-;20?,21-;19-,20+;19-,20-/m0000010/s1.
What are the key properties of 4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide?
4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide has a molecular weight of 3206.90 g/mol, XLogP of 23.45, 71 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(3S)-4-cyclopropyl-3-phenylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3S)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-3-[[(3R)-4-cyclopropyl-3-pyridin-3-ylbutanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-(5-methyl-3-pyridinyl)pentanoyl]amino]propyl]-2-fluorobenzamide;2-fluoro-4-[(2S)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide;2-fluoro-4-[(2S)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-pyrrolidin-1-ylpropyl]benzamide is sourced from PubChem (CID 167533323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).