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

C23H18ClF3N6O3 — CID 129164684

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

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide (PubChem CID 129164684) 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-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide
• PubChem CID: 129164684
• Molecular Formula: C23H18ClF3N6O3
• Molecular Weight: 518.88 g/mol
• Exact Mass: 518.11
• IUPAC Name: N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide
• SMILES: N#CN(C(=O)[C@H](Cc1ccc(OC(F)(F)F)c(Cl)c1)NC(=O)c1cnn(-c2ccccc2)n1)C1CC1
• InChI: InChI=1S/C23H18ClF3N6O3/c24-17-10-14(6-9-20(17)36-23(25,26)27)11-18(22(35)32(13-28)15-7-8-15)30-21(34)19-12-29-33(31-19)16-4-2-1-3-5-16/h1-6,9-10,12,15,18H,7-8,11H2,(H,30,34)/t18-/m0/s1
• InChIKey: IRNDHPCBNCDMSZ-SFHVURJKSA-N
• XLogP: 3.63
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.88
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide?

The IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide (CID 129164684) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide?

The canonical SMILES for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide is N#CN(C(=O)[C@H](Cc1ccc(OC(F)(F)F)c(Cl)c1)NC(=O)c1cnn(-c2ccccc2)n1)C1CC1.

What is the InChIKey of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide?

The InChIKey is IRNDHPCBNCDMSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18ClF3N6O3/c24-17-10-14(6-9-20(17)36-23(25,26)27)11-18(22(35)32(13-28)15-7-8-15)30-21(34)19-12-29-33(31-19)16-4-2-1-3-5-16/h1-6,9-10,12,15,18H,7-8,11H2,(H,30,34)/t18-/m0/s1.

What are the key properties of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide?

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide has a molecular weight of 518.88 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 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-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 129164684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).