N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide

C25H23ClF3N5O2 — CID 153161918

About N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide

N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 153161918) has the molecular formula C25H23ClF3N5O2 and a molecular weight of 517.94 g/mol. Its IUPAC name is N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide
• PubChem CID: 153161918
• Molecular Formula: C25H23ClF3N5O2
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.15
• IUPAC Name: N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide
• SMILES: CCc1ncc(C(=O)CC2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cn3)CC2)cn1
• InChI: InChI=1S/C25H23ClF3N5O2/c1-2-22-31-11-15(12-32-22)21(35)10-24(7-8-24)23(36)33-13-17-4-5-18(14-30-17)34-20-6-3-16(26)9-19(20)25(27,28)29/h3-6,9,11-12,14,34H,2,7-8,10,13H2,1H3,(H,33,36)
• InChIKey: WCNJDAKGFCOFNH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.94
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide (CID 153161918) is N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide is CCc1ncc(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-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide?

The InChIKey is WCNJDAKGFCOFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O2/c1-2-22-31-11-15(12-32-22)21(35)10-24(7-8-24)23(36)33-13-17-4-5-18(14-30-17)34-20-6-3-16(26)9-19(20)25(27,28)29/h3-6,9,11-12,14,34H,2,7-8,10,13H2,1H3,(H,33,36).

What are the key properties of N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide?

N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 517.94 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-ethylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 153161918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).