3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide

C150H187Cl5F17N23O12S2 — CID 167611297

IUPAC3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1Cl.Cc1cc(C(N)=O)cc(C)c1C[C@@H](CNC(=O)C[C@@H](c1ccccc1)C(C)(C)C)N(C)C.Cc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C27H39N3O2.2C26H32ClF3N4O2.C25H30ClF3N4O2.2C23H27ClF4N4O2S/c1-18-13-21(26(28)32)14-19(2)23(18)15-22(30(6)7)17-29-25(31)16-24(27(3,4)5)20-11-9-8-10-12-20;2*1-15-5-6-17(13-32-15)20(26(9-10-26)25(2,29)30)12-21(35)33-14-18(34(3)4)11-16-7-8-19(24(31)36)23(28)22(16)27;1-24(28,29)25(8-9-25)19(16-5-4-10-31-13-16)12-20(34)32-14-17(33(2)3)11-15-6-7-18(23(30)35)22(27)21(15)26;2*1-12-30-11-17(35-12)16(22(6-7-22)23(26,27)28)9-18(33)31-10-14(32(2)3)8-13-4-5-15(21(29)34)20(25)19(13)24/h8-14,22,24H,15-17H2,1-7H3,(H2,28,32)(H,29,31);2*5-8,13,18,20H,9-12,14H2,1-4H3,(H2,31,36)(H,33,35);4-7,10,13,17,19H,8-9,11-12,14H2,1-3H3,(H2,30,35)(H,32,34);2*4-5,11,14,16H,6-10H2,1-3H3,(H2,29,34)(H,31,33)/t22-,24-;18-,20+;18-,20-;17-,19-;14-,16+;14-,16-/m000000/s1
InChIKeyLCAUFGSUDBNRSH-QETJEWLASA-N
MW3068.66 g/mol
LogP26.24
Rot. Bonds62

About 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide

3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide (PubChem CID 167611297) has the molecular formula C150H187Cl5F17N23O12S2 and a molecular weight of 3068.66 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide
PubChem CID167611297
Molecular FormulaC150H187Cl5F17N23O12S2
Molecular Weight3068.66 g/mol
Exact Mass3064.23
IUPAC Name3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1Cl.Cc1cc(C(N)=O)cc(C)c1C[C@@H](CNC(=O)C[C@@H](c1ccccc1)C(C)(C)C)N(C)C.Cc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C27H39N3O2.2C26H32ClF3N4O2.C25H30ClF3N4O2.2C23H27ClF4N4O2S/c1-18-13-21(26(28)32)14-19(2)23(18)15-22(30(6)7)17-29-25(31)16-24(27(3,4)5)20-11-9-8-10-12-20;2*1-15-5-6-17(13-32-15)20(26(9-10-26)25(2,29)30)12-21(35)33-14-18(34(3)4)11-16-7-8-19(24(31)36)23(28)22(16)27;1-24(28,29)25(8-9-25)19(16-5-4-10-31-13-16)12-20(34)32-14-17(33(2)3)11-15-6-7-18(23(30)35)22(27)21(15)26;2*1-12-30-11-17(35-12)16(22(6-7-22)23(26,27)28)9-18(33)31-10-14(32(2)3)8-13-4-5-15(21(29)34)20(25)19(13)24/h8-14,22,24H,15-17H2,1-7H3,(H2,28,32)(H,29,31);2*5-8,13,18,20H,9-12,14H2,1-4H3,(H2,31,36)(H,33,35);4-7,10,13,17,19H,8-9,11-12,14H2,1-3H3,(H2,30,35)(H,32,34);2*4-5,11,14,16H,6-10H2,1-3H3,(H2,29,34)(H,31,33)/t22-,24-;18-,20+;18-,20-;17-,19-;14-,16+;14-,16-/m000000/s1
InChIKeyLCAUFGSUDBNRSH-QETJEWLASA-N
XLogP26.24
TPSA517.03 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds62
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003068.66
LogP ≤ 526.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide?
The IUPAC name of 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide (CID 167611297) is 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide?
The canonical SMILES for 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide is CN(C)[C@H](CNC(=O)C[C@@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1Cl.Cc1cc(C(N)=O)cc(C)c1C[C@@H](CNC(=O)C[C@@H](c1ccccc1)C(C)(C)C)N(C)C.Cc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(C)(F)F)CC2)cn1.Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1ncc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)s1.
What is the InChIKey of 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide?
The InChIKey is LCAUFGSUDBNRSH-QETJEWLASA-N. The full InChI is InChI=1S/C27H39N3O2.2C26H32ClF3N4O2.C25H30ClF3N4O2.2C23H27ClF4N4O2S/c1-18-13-21(26(28)32)14-19(2)23(18)15-22(30(6)7)17-29-25(31)16-24(27(3,4)5)20-11-9-8-10-12-20;2*1-15-5-6-17(13-32-15)20(26(9-10-26)25(2,29)30)12-21(35)33-14-18(34(3)4)11-16-7-8-19(24(31)36)23(28)22(16)27;1-24(28,29)25(8-9-25)19(16-5-4-10-31-13-16)12-20(34)32-14-17(33(2)3)11-15-6-7-18(23(30)35)22(27)21(15)26;2*1-12-30-11-17(35-12)16(22(6-7-22)23(26,27)28)9-18(33)31-10-14(32(2)3)8-13-4-5-15(21(29)34)20(25)19(13)24/h8-14,22,24H,15-17H2,1-7H3,(H2,28,32)(H,29,31);2*5-8,13,18,20H,9-12,14H2,1-4H3,(H2,31,36)(H,33,35);4-7,10,13,17,19H,8-9,11-12,14H2,1-3H3,(H2,30,35)(H,32,34);2*4-5,11,14,16H,6-10H2,1-3H3,(H2,29,34)(H,31,33)/t22-,24-;18-,20+;18-,20-;17-,19-;14-,16+;14-,16-/m000000/s1.
What are the key properties of 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide?
3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide has a molecular weight of 3068.66 g/mol, XLogP of 26.24, 62 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-(6-methyl-3-pyridinyl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-3-[[(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 167611297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).