N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide

C24H22ClF3N4O2 — CID 90519768

About N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90519768) has the molecular formula C24H22ClF3N4O2 and a molecular weight of 490.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 90519768
• Molecular Formula: C24H22ClF3N4O2
• Molecular Weight: 490.91 g/mol
• Exact Mass: 490.14
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: COc1ccc(-c2cc(N3CCCC(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)C3)ncn2)cc1
• InChI: InChI=1S/C24H22ClF3N4O2/c1-34-18-7-4-15(5-8-18)20-12-22(30-14-29-20)32-10-2-3-16(13-32)23(33)31-21-11-17(24(26,27)28)6-9-19(21)25/h4-9,11-12,14,16H,2-3,10,13H2,1H3,(H,31,33)
• InChIKey: DJOQUTOZYRCNEK-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.91
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90519768) is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide is COc1ccc(-c2cc(N3CCCC(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)C3)ncn2)cc1.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

The InChIKey is DJOQUTOZYRCNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O2/c1-34-18-7-4-15(5-8-18)20-12-22(30-14-29-20)32-10-2-3-16(13-32)23(33)31-21-11-17(24(26,27)28)6-9-19(21)25/h4-9,11-12,14,16H,2-3,10,13H2,1H3,(H,31,33).

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 490.91 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90519768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).