4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

C23H28F4N4O2S — CID 166025467

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C23H28F4N4O2S/c1-13-11-30-21(34-13)17(22(6-7-22)23(25,26)27)10-19(32)29-12-15(31(2)3)8-14-4-5-16(20(28)33)18(24)9-14/h4-5,9,11,15,17H,6-8,10,12H2,1-3H3,(H2,28,33)(H,29,32)/t15-,17+/m0/s1
InChIKeyMONMSWHHJDZEOD-DOTOQJQBSA-N
MW500.56 g/mol
LogP3.79
Rot. Bonds10

About 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (PubChem CID 166025467) has the molecular formula C23H28F4N4O2S and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
PubChem CID166025467
Molecular FormulaC23H28F4N4O2S
Molecular Weight500.56 g/mol
Exact Mass500.19
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C23H28F4N4O2S/c1-13-11-30-21(34-13)17(22(6-7-22)23(25,26)27)10-19(32)29-12-15(31(2)3)8-14-4-5-16(20(28)33)18(24)9-14/h4-5,9,11,15,17H,6-8,10,12H2,1-3H3,(H2,28,33)(H,29,32)/t15-,17+/m0/s1
InChIKeyMONMSWHHJDZEOD-DOTOQJQBSA-N
XLogP3.79
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-2,6-dimethylbenzamide
CID 118289542
N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-2,6-dimethylbenzamide
CID 118289576
3-(trans-2-((4,4-difluorocyclohexyl)-amino)cyclopropyl)-N-(2-methyl-1,3-thiazol-5-yl)benzamide dihydrochloride
CID 118303965
(2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138342
4-((S)-2-(dimethylamino)-3-((R)-3-(2-methylthiazol-5-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-2-fluorobenzamide
CID 166025601
Phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone
CID 56682654
3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide
CID 59432560
N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(4-methylphenyl)-5-(1,3-thiazol-5-yl)benzamide
CID 59432563
(S)-N-((S)-3-(4-(4H-1,2,4-triazol-3-yl)phenyl)-2-(dimethylamino)propyl)-3-(5-methylthiazol-2-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 166025410
N-(2-benzamidoethyl)-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 53501170
2-ethyl-N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 53537563
3-chloro-4-[(2S)-2-(dimethylamino)-3-[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamido]propyl]-2-fluorobenzamide
CID 165404929

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (CID 166025467) is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)s1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The InChIKey is MONMSWHHJDZEOD-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H28F4N4O2S/c1-13-11-30-21(34-13)17(22(6-7-22)23(25,26)27)10-19(32)29-12-15(31(2)3)8-14-4-5-16(20(28)33)18(24)9-14/h4-5,9,11,15,17H,6-8,10,12H2,1-3H3,(H2,28,33)(H,29,32)/t15-,17+/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide has a molecular weight of 500.56 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 166025467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).