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

C24H24ClF4N7O2 — CID 58039996

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

N-benzyl-4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide (PubChem CID 58039996) has the molecular formula C24H24ClF4N7O2 and a molecular weight of 553.95 g/mol. Its IUPAC name is N-benzyl-4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
• PubChem CID: 58039996
• Molecular Formula: C24H24ClF4N7O2
• Molecular Weight: 553.95 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-benzyl-4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
• SMILES: O=C(NCc1ccccc1)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
• InChI: InChI=1S/C24H24ClF4N7O2/c25-18-12-17(6-7-19(18)26)32-21-33-20(34-22(35-21)38-14-24(27,28)29)31-16-8-10-36(11-9-16)23(37)30-13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,30,37)(H2,31,32,33,34,35)
• InChIKey: LERFYMUXPITHOD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.95
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-benzyl-4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide (CID 58039996) is N-benzyl-4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide.

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

The canonical SMILES for N-benzyl-4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide is O=C(NCc1ccccc1)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1.

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

The InChIKey is LERFYMUXPITHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF4N7O2/c25-18-12-17(6-7-19(18)26)32-21-33-20(34-22(35-21)38-14-24(27,28)29)31-16-8-10-36(11-9-16)23(37)30-13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,30,37)(H2,31,32,33,34,35).

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

N-benzyl-4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide has a molecular weight of 553.95 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 58039996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).