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

C23H28F4N4O2S — CID 165405441

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCc1ncc([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/c1-13-29-12-19(34-13)17(22(6-7-22)23(25,26)27)10-20(32)30-11-15(31(2)3)8-14-4-5-16(21(28)33)18(24)9-14/h4-5,9,12,15,17H,6-8,10-11H2,1-3H3,(H2,28,33)(H,30,32)/t15-,17+/m0/s1
InChIKeyUDJHLWQRRWMASY-DOTOQJQBSA-N
MW500.56 g/mol
LogP3.79
Rot. Bonds10

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

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (PubChem CID 165405441) 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-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
PubChem CID165405441
Molecular FormulaC23H28F4N4O2S
Molecular Weight500.56 g/mol
Exact Mass500.19
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCc1ncc([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/c1-13-29-12-19(34-13)17(22(6-7-22)23(25,26)27)10-20(32)30-11-15(31(2)3)8-14-4-5-16(21(28)33)18(24)9-14/h4-5,9,12,15,17H,6-8,10-11H2,1-3H3,(H2,28,33)(H,30,32)/t15-,17+/m0/s1
InChIKeyUDJHLWQRRWMASY-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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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (CID 165405441) is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is Cc1ncc([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-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The InChIKey is UDJHLWQRRWMASY-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H28F4N4O2S/c1-13-29-12-19(34-13)17(22(6-7-22)23(25,26)27)10-20(32)30-11-15(31(2)3)8-14-4-5-16(21(28)33)18(24)9-14/h4-5,9,12,15,17H,6-8,10-11H2,1-3H3,(H2,28,33)(H,30,32)/t15-,17+/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 165405441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).