N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide

C31H37FN4O — CID 160560961

IUPACN-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(N2CCCC(C)C2)nc1C1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C31H37FN4O/c1-3-35(22-24-11-5-4-6-12-24)29(37)27-20-33-30(36-19-9-10-23(2)21-36)34-28(27)31(17-7-8-18-31)25-13-15-26(32)16-14-25/h4-6,11-16,20,23H,3,7-10,17-19,21-22H2,1-2H3
InChIKeyQZHMRHKCACSPQA-UHFFFAOYSA-N
MW500.66 g/mol
LogP6.37
Rot. Bonds7

About N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide

N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide (PubChem CID 160560961) has the molecular formula C31H37FN4O and a molecular weight of 500.66 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
PubChem CID160560961
Molecular FormulaC31H37FN4O
Molecular Weight500.66 g/mol
Exact Mass500.30
IUPAC NameN-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(N2CCCC(C)C2)nc1C1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C31H37FN4O/c1-3-35(22-24-11-5-4-6-12-24)29(37)27-20-33-30(36-19-9-10-23(2)21-36)34-28(27)31(17-7-8-18-31)25-13-15-26(32)16-14-25/h4-6,11-16,20,23H,3,7-10,17-19,21-22H2,1-2H3
InChIKeyQZHMRHKCACSPQA-UHFFFAOYSA-N
XLogP6.37
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
CID 11496205
N-benzyl-N-ethyl-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 11518649
4-[1-(4-fluorophenyl)cyclopentyl]-N-methyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 161120554
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 90802668
N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 11584458
N-benzyl-2-(3-carbamoylpiperidin-1-yl)-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide;molecular hydrogen
CID 158632897
N-benzyl-N-ethyl-4-(3-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109212514
N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
CID 11627381
N-methyl-4-(1-phenylcyclopentyl)-N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 11648174
N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 90910419
N-cyclohexyl-N-ethyl-2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
CID 11539625
N,N-diethyl-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109262348

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide (CID 160560961) is N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide is CCN(Cc1ccccc1)C(=O)c1cnc(N2CCCC(C)C2)nc1C1(c2ccc(F)cc2)CCCC1.
What is the InChIKey of N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is QZHMRHKCACSPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O/c1-3-35(22-24-11-5-4-6-12-24)29(37)27-20-33-30(36-19-9-10-23(2)21-36)34-28(27)31(17-7-8-18-31)25-13-15-26(32)16-14-25/h4-6,11-16,20,23H,3,7-10,17-19,21-22H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 500.66 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 160560961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).