4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide

C34H37ClN4O — CID 91310974

IUPAC4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide
SMILESCC1CCN(c2ncc(C(=O)NC(C)c3cccc4ccccc34)c(C3(c4ccc(Cl)cc4)CCCC3)n2)CC1
InChIInChI=1S/C34H37ClN4O/c1-23-16-20-39(21-17-23)33-36-22-30(31(38-33)34(18-5-6-19-34)26-12-14-27(35)15-13-26)32(40)37-24(2)28-11-7-9-25-8-3-4-10-29(25)28/h3-4,7-15,22-24H,5-6,16-21H2,1-2H3,(H,37,40)
InChIKeyWJCCAFDNDHWMIU-UHFFFAOYSA-N
MW553.15 g/mol
LogP7.87
Rot. Bonds6

About 4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide

4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide (PubChem CID 91310974) has the molecular formula C34H37ClN4O and a molecular weight of 553.15 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide
PubChem CID91310974
Molecular FormulaC34H37ClN4O
Molecular Weight553.15 g/mol
Exact Mass552.27
IUPAC Name4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide
SMILESCC1CCN(c2ncc(C(=O)NC(C)c3cccc4ccccc34)c(C3(c4ccc(Cl)cc4)CCCC3)n2)CC1
InChIInChI=1S/C34H37ClN4O/c1-23-16-20-39(21-17-23)33-36-22-30(31(38-33)34(18-5-6-19-34)26-12-14-27(35)15-13-26)32(40)37-24(2)28-11-7-9-25-8-3-4-10-29(25)28/h3-4,7-15,22-24H,5-6,16-21H2,1-2H3,(H,37,40)
InChIKeyWJCCAFDNDHWMIU-UHFFFAOYSA-N
XLogP7.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.15
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide (CID 91310974) is 4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide is CC1CCN(c2ncc(C(=O)NC(C)c3cccc4ccccc34)c(C3(c4ccc(Cl)cc4)CCCC3)n2)CC1.
What is the InChIKey of 4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is WJCCAFDNDHWMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O/c1-23-16-20-39(21-17-23)33-36-22-30(31(38-33)34(18-5-6-19-34)26-12-14-27(35)15-13-26)32(40)37-24(2)28-11-7-9-25-8-3-4-10-29(25)28/h3-4,7-15,22-24H,5-6,16-21H2,1-2H3,(H,37,40).
What are the key properties of 4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide?
4-[1-(4-chlorophenyl)cyclopentyl]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 553.15 g/mol, XLogP of 7.87, 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]-2-(4-methylpiperidin-1-yl)-N-(1-naphthalen-1-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 91310974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).