N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide

C27H26ClF3N4O2 — CID 161417053

About N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide

N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide (PubChem CID 161417053) has the molecular formula C27H26ClF3N4O2 and a molecular weight of 530.98 g/mol. Its IUPAC name is N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide
• PubChem CID: 161417053
• Molecular Formula: C27H26ClF3N4O2
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.17
• IUPAC Name: N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide
• SMILES: CCCc1ccc(C(=O)CC2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cn3)CC2)cn1
• InChI: InChI=1S/C27H26ClF3N4O2/c1-2-3-19-6-4-17(14-32-19)24(36)13-26(10-11-26)25(37)34-15-20-7-8-21(16-33-20)35-23-9-5-18(28)12-22(23)27(29,30)31/h4-9,12,14,16,35H,2-3,10-11,13,15H2,1H3,(H,34,37)
• InChIKey: VWFIZUPXJOYBMP-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide (CID 161417053) is N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide is CCCc1ccc(C(=O)CC2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cn3)CC2)cn1.

What is the InChIKey of N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide?

The InChIKey is VWFIZUPXJOYBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O2/c1-2-3-19-6-4-17(14-32-19)24(36)13-26(10-11-26)25(37)34-15-20-7-8-21(16-33-20)35-23-9-5-18(28)12-22(23)27(29,30)31/h4-9,12,14,16,35H,2-3,10-11,13,15H2,1H3,(H,34,37).

What are the key properties of N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide?

N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 530.98 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-propyl-3-pyridinyl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 161417053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).