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

C24H22F7N7O2 — CID 58039709

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

N-(3-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide (PubChem CID 58039709) has the molecular formula C24H22F7N7O2 and a molecular weight of 573.47 g/mol. Its IUPAC name is N-(3-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-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
• PubChem CID: 58039709
• Molecular Formula: C24H22F7N7O2
• Molecular Weight: 573.47 g/mol
• Exact Mass: 573.17
• IUPAC Name: N-(3-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
• SMILES: O=C(Nc1cccc(F)c1)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1
• InChI: InChI=1S/C24H22F7N7O2/c25-15-4-2-6-18(12-15)34-22(39)38-9-7-16(8-10-38)32-19-35-20(37-21(36-19)40-13-23(26,27)28)33-17-5-1-3-14(11-17)24(29,30)31/h1-6,11-12,16H,7-10,13H2,(H,34,39)(H2,32,33,35,36,37)
• InChIKey: CPAJYNKUXPZSJZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-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-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide (CID 58039709) is N-(3-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-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-fluorophenyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide is O=C(Nc1cccc(F)c1)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1.

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

The InChIKey is CPAJYNKUXPZSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F7N7O2/c25-15-4-2-6-18(12-15)34-22(39)38-9-7-16(8-10-38)32-19-35-20(37-21(36-19)40-13-23(26,27)28)33-17-5-1-3-14(11-17)24(29,30)31/h1-6,11-12,16H,7-10,13H2,(H,34,39)(H2,32,33,35,36,37).

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

N-(3-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 573.47 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-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 58039709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).