1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide

C25H22F5N5O2 — CID 160547920

About 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide

1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide (PubChem CID 160547920) has the molecular formula C25H22F5N5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide
• PubChem CID: 160547920
• Molecular Formula: C25H22F5N5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide
• SMILES: NC(=O)C1CCCN(C(=O)c2cc(CCc3ccc(F)cc3F)nc(-c3cncc(C(F)(F)F)c3)n2)C1
• InChI: InChI=1S/C25H22F5N5O2/c26-18-5-3-14(20(27)9-18)4-6-19-10-21(24(37)35-7-1-2-15(13-35)22(31)36)34-23(33-19)16-8-17(12-32-11-16)25(28,29)30/h3,5,8-12,15H,1-2,4,6-7,13H2,(H2,31,36)
• InChIKey: QXRFYOGKBCKRJF-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide?

The IUPAC name of 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide (CID 160547920) is 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide is NC(=O)C1CCCN(C(=O)c2cc(CCc3ccc(F)cc3F)nc(-c3cncc(C(F)(F)F)c3)n2)C1.

What is the InChIKey of 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide?

The InChIKey is QXRFYOGKBCKRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O2/c26-18-5-3-14(20(27)9-18)4-6-19-10-21(24(37)35-7-1-2-15(13-35)22(31)36)34-23(33-19)16-8-17(12-32-11-16)25(28,29)30/h3,5,8-12,15H,1-2,4,6-7,13H2,(H2,31,36).

What are the key properties of 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide?

1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide has a molecular weight of 519.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-(2,4-difluorophenyl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 160547920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).