N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide

C22H20ClF5N6O — CID 118632502

About N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide

N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 118632502) has the molecular formula C22H20ClF5N6O and a molecular weight of 514.89 g/mol. Its IUPAC name is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 118632502
• Molecular Formula: C22H20ClF5N6O
• Molecular Weight: 514.89 g/mol
• Exact Mass: 514.13
• IUPAC Name: N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: Nc1nc(Nc2cc(Cl)c(-c3ccc(NC(=O)C4CCC(F)(F)CC4)cc3)c(C(F)(F)F)c2)n[nH]1
• InChI: InChI=1S/C22H20ClF5N6O/c23-16-10-14(31-20-32-19(29)33-34-20)9-15(22(26,27)28)17(16)11-1-3-13(4-2-11)30-18(35)12-5-7-21(24,25)8-6-12/h1-4,9-10,12H,5-8H2,(H,30,35)(H4,29,31,32,33,34)
• InChIKey: PVBIWTUIVAZHRM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 108.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.89
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide (CID 118632502) is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide is Nc1nc(Nc2cc(Cl)c(-c3ccc(NC(=O)C4CCC(F)(F)CC4)cc3)c(C(F)(F)F)c2)n[nH]1.

What is the InChIKey of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is PVBIWTUIVAZHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF5N6O/c23-16-10-14(31-20-32-19(29)33-34-20)9-15(22(26,27)28)17(16)11-1-3-13(4-2-11)30-18(35)12-5-7-21(24,25)8-6-12/h1-4,9-10,12H,5-8H2,(H,30,35)(H4,29,31,32,33,34).

What are the key properties of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 514.89 g/mol, XLogP of 6.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118632502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).