N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide

C24H20ClF3N6O3S — CID 129164675

IUPACN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide
SMILESCSc1ccc(-n2ncc(C(=O)N[C@@H](Cc3ccc(OC(F)(F)F)c(Cl)c3)C(=O)NC3(C#N)CC3)n2)cc1
InChIInChI=1S/C24H20ClF3N6O3S/c1-38-16-5-3-15(4-6-16)34-30-12-19(33-34)21(35)31-18(22(36)32-23(13-29)8-9-23)11-14-2-7-20(17(25)10-14)37-24(26,27)28/h2-7,10,12,18H,8-9,11H2,1H3,(H,31,35)(H,32,36)/t18-/m0/s1
InChIKeyDSJDGNJTCOSJES-SFHVURJKSA-N
MW564.98 g/mol
LogP4.05
Rot. Bonds9

About N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide (PubChem CID 129164675) has the molecular formula C24H20ClF3N6O3S and a molecular weight of 564.98 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide
PubChem CID129164675
Molecular FormulaC24H20ClF3N6O3S
Molecular Weight564.98 g/mol
Exact Mass564.10
IUPAC NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide
SMILESCSc1ccc(-n2ncc(C(=O)N[C@@H](Cc3ccc(OC(F)(F)F)c(Cl)c3)C(=O)NC3(C#N)CC3)n2)cc1
InChIInChI=1S/C24H20ClF3N6O3S/c1-38-16-5-3-15(4-6-16)34-30-12-19(33-34)21(35)31-18(22(36)32-23(13-29)8-9-23)11-14-2-7-20(17(25)10-14)37-24(26,27)28/h2-7,10,12,18H,8-9,11H2,1H3,(H,31,35)(H,32,36)/t18-/m0/s1
InChIKeyDSJDGNJTCOSJES-SFHVURJKSA-N
XLogP4.05
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.98
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide (CID 129164675) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide is CSc1ccc(-n2ncc(C(=O)N[C@@H](Cc3ccc(OC(F)(F)F)c(Cl)c3)C(=O)NC3(C#N)CC3)n2)cc1.
What is the InChIKey of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide?
The InChIKey is DSJDGNJTCOSJES-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20ClF3N6O3S/c1-38-16-5-3-15(4-6-16)34-30-12-19(33-34)21(35)31-18(22(36)32-23(13-29)8-9-23)11-14-2-7-20(17(25)10-14)37-24(26,27)28/h2-7,10,12,18H,8-9,11H2,1H3,(H,31,35)(H,32,36)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide?
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide has a molecular weight of 564.98 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-methylsulfanylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 129164675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).