1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C25H22ClF5N4O2 — CID 175990368

About 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 175990368) has the molecular formula C25H22ClF5N4O2 and a molecular weight of 540.92 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 175990368
• Molecular Formula: C25H22ClF5N4O2
• Molecular Weight: 540.92 g/mol
• Exact Mass: 540.14
• IUPAC Name: 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
• SMILES: Cc1cc(=O)[nH]c(-c2c(C(F)(F)F)ccc(CNC(=O)C3CCN(c4ccc(Cl)c(F)c4)CC3)c2F)n1
• InChI: InChI=1S/C25H22ClF5N4O2/c1-13-10-20(36)34-23(33-13)21-17(25(29,30)31)4-2-15(22(21)28)12-32-24(37)14-6-8-35(9-7-14)16-3-5-18(26)19(27)11-16/h2-5,10-11,14H,6-9,12H2,1H3,(H,32,37)(H,33,34,36)
• InChIKey: SQQPDJYJHGZUOM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.92
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 175990368) is 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is Cc1cc(=O)[nH]c(-c2c(C(F)(F)F)ccc(CNC(=O)C3CCN(c4ccc(Cl)c(F)c4)CC3)c2F)n1.

What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?

The InChIKey is SQQPDJYJHGZUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF5N4O2/c1-13-10-20(36)34-23(33-13)21-17(25(29,30)31)4-2-15(22(21)28)12-32-24(37)14-6-8-35(9-7-14)16-3-5-18(26)19(27)11-16/h2-5,10-11,14H,6-9,12H2,1H3,(H,32,37)(H,33,34,36).

What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?

1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 540.92 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 175990368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).