4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide

C29H31ClF2N4O — CID 91596372

About 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide

4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide (PubChem CID 91596372) has the molecular formula C29H31ClF2N4O and a molecular weight of 525.04 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
• PubChem CID: 91596372
• Molecular Formula: C29H31ClF2N4O
• Molecular Weight: 525.04 g/mol
• Exact Mass: 524.22
• IUPAC Name: 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
• SMILES: CC1CCN(c2ncc(C(=O)NCc3ccc(F)cc3F)c(C3(c4ccc(Cl)cc4)CCCC3)n2)CC1
• InChI: InChI=1S/C29H31ClF2N4O/c1-19-10-14-36(15-11-19)28-34-18-24(27(37)33-17-20-4-9-23(31)16-25(20)32)26(35-28)29(12-2-3-13-29)21-5-7-22(30)8-6-21/h4-9,16,18-19H,2-3,10-15,17H2,1H3,(H,33,37)
• InChIKey: HULZWWAQJKZEFU-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.04
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?

The IUPAC name of 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide (CID 91596372) is 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide is CC1CCN(c2ncc(C(=O)NCc3ccc(F)cc3F)c(C3(c4ccc(Cl)cc4)CCCC3)n2)CC1.

What is the InChIKey of 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?

The InChIKey is HULZWWAQJKZEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N4O/c1-19-10-14-36(15-11-19)28-34-18-24(27(37)33-17-20-4-9-23(31)16-25(20)32)26(35-28)29(12-2-3-13-29)21-5-7-22(30)8-6-21/h4-9,16,18-19H,2-3,10-15,17H2,1H3,(H,33,37).

What are the key properties of 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide?

4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 525.04 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 91596372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).