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

C23H18ClF3N6O3 — CID 129164725

IUPACN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H18ClF3N6O3/c24-16-10-14(6-7-19(16)36-23(25,26)27)11-17(21(35)31-22(13-28)8-9-22)30-20(34)18-12-29-33(32-18)15-4-2-1-3-5-15/h1-7,10,12,17H,8-9,11H2,(H,30,34)(H,31,35)/t17-/m0/s1
InChIKeyBFRYWTAMSPKLMU-KRWDZBQOSA-N
MW518.88 g/mol
LogP3.33
Rot. Bonds8

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

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide (PubChem CID 129164725) has the molecular formula C23H18ClF3N6O3 and a molecular weight of 518.88 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide
PubChem CID129164725
Molecular FormulaC23H18ClF3N6O3
Molecular Weight518.88 g/mol
Exact Mass518.11
IUPAC NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H18ClF3N6O3/c24-16-10-14(6-7-19(16)36-23(25,26)27)11-17(21(35)31-22(13-28)8-9-22)30-20(34)18-12-29-33(32-18)15-4-2-1-3-5-15/h1-7,10,12,17H,8-9,11H2,(H,30,34)(H,31,35)/t17-/m0/s1
InChIKeyBFRYWTAMSPKLMU-KRWDZBQOSA-N
XLogP3.33
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.88
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-phenyltriazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide (CID 129164725) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-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-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccccc3)n2)CC1.
What is the InChIKey of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide?
The InChIKey is BFRYWTAMSPKLMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H18ClF3N6O3/c24-16-10-14(6-7-19(16)36-23(25,26)27)11-17(21(35)31-22(13-28)8-9-22)30-20(34)18-12-29-33(32-18)15-4-2-1-3-5-15/h1-7,10,12,17H,8-9,11H2,(H,30,34)(H,31,35)/t17-/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-phenyltriazole-4-carboxamide?
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide has a molecular weight of 518.88 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-phenyltriazole-4-carboxamide is sourced from PubChem (CID 129164725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).