N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide

C24H21ClF7N7O2 — CID 58039542

About N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide

N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide (PubChem CID 58039542) has the molecular formula C24H21ClF7N7O2 and a molecular weight of 607.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
• PubChem CID: 58039542
• Molecular Formula: C24H21ClF7N7O2
• Molecular Weight: 607.92 g/mol
• Exact Mass: 607.13
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
• SMILES: O=C(Nc1ccc(F)c(Cl)c1)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1
• InChI: InChI=1S/C24H21ClF7N7O2/c25-17-11-16(4-5-18(17)26)35-22(40)39-8-6-14(7-9-39)33-19-36-20(38-21(37-19)41-12-23(27,28)29)34-15-3-1-2-13(10-15)24(30,31)32/h1-5,10-11,14H,6-9,12H2,(H,35,40)(H2,33,34,36,37,38)
• InChIKey: FAJRBIJAIFEYHY-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.92
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide (CID 58039542) is N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide?

The InChIKey is FAJRBIJAIFEYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF7N7O2/c25-17-11-16(4-5-18(17)26)35-22(40)39-8-6-14(7-9-39)33-19-36-20(38-21(37-19)41-12-23(27,28)29)34-15-3-1-2-13(10-15)24(30,31)32/h1-5,10-11,14H,6-9,12H2,(H,35,40)(H2,33,34,36,37,38).

What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide?

N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide has a molecular weight of 607.92 g/mol, XLogP of 6.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 58039542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).