(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide

C25H27ClN4O — CID 95085637

IUPAC(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2cnc(N3CCC[C@@H](C(=O)NCCc4ccc(Cl)cc4)C3)nc2)cc1
InChIInChI=1S/C25H27ClN4O/c1-18-4-8-20(9-5-18)22-15-28-25(29-16-22)30-14-2-3-21(17-30)24(31)27-13-12-19-6-10-23(26)11-7-19/h4-11,15-16,21H,2-3,12-14,17H2,1H3,(H,27,31)/t21-/m1/s1
InChIKeyBSEAQYXRXGGZCE-OAQYLSRUSA-N
MW434.97 g/mol
LogP4.68
Rot. Bonds6

About (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide

(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 95085637) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID95085637
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2cnc(N3CCC[C@@H](C(=O)NCCc4ccc(Cl)cc4)C3)nc2)cc1
InChIInChI=1S/C25H27ClN4O/c1-18-4-8-20(9-5-18)22-15-28-25(29-16-22)30-14-2-3-21(17-30)24(31)27-13-12-19-6-10-23(26)11-7-19/h4-11,15-16,21H,2-3,12-14,17H2,1H3,(H,27,31)/t21-/m1/s1
InChIKeyBSEAQYXRXGGZCE-OAQYLSRUSA-N
XLogP4.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107069
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 90654569
(3R)-N-[(4-chlorophenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085941
(3R)-N-(3-methoxypropyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085563
(3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 95085634
N-[3-(dipropylamino)propyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107035
(3R)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085613
(3S)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085612
N-[2-(4-chlorophenyl)ethyl]-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide
CID 20907052
1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53107131
N-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221429
N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53010279

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 95085637) is (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccc(-c2cnc(N3CCC[C@@H](C(=O)NCCc4ccc(Cl)cc4)C3)nc2)cc1.
What is the InChIKey of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is BSEAQYXRXGGZCE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27ClN4O/c1-18-4-8-20(9-5-18)22-15-28-25(29-16-22)30-14-2-3-21(17-30)24(31)27-13-12-19-6-10-23(26)11-7-19/h4-11,15-16,21H,2-3,12-14,17H2,1H3,(H,27,31)/t21-/m1/s1.
What are the key properties of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 434.97 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95085637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).