(3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide

C23H23BrN4O — CID 95085888

IUPAC(3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2CCCN(c3ncc(-c4ccccc4)cn3)C2)ccc1Br
InChIInChI=1S/C23H23BrN4O/c1-16-12-20(9-10-21(16)24)27-22(29)18-8-5-11-28(15-18)23-25-13-19(14-26-23)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-14,18H,5,8,11,15H2,1H3,(H,27,29)/t18-/m1/s1
InChIKeyZHFZXBIHZKKFOG-GOSISDBHSA-N
MW451.37 g/mol
LogP5.07
Rot. Bonds4

About (3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide

(3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 95085888) has the molecular formula C23H23BrN4O and a molecular weight of 451.37 g/mol. Its IUPAC name is (3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID95085888
Molecular FormulaC23H23BrN4O
Molecular Weight451.37 g/mol
Exact Mass450.11
IUPAC Name(3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2CCCN(c3ncc(-c4ccccc4)cn3)C2)ccc1Br
InChIInChI=1S/C23H23BrN4O/c1-16-12-20(9-10-21(16)24)27-22(29)18-8-5-11-28(15-18)23-25-13-19(14-26-23)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-14,18H,5,8,11,15H2,1H3,(H,27,29)/t18-/m1/s1
InChIKeyZHFZXBIHZKKFOG-GOSISDBHSA-N
XLogP5.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085857
N-(4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107179
(3S)-N-(3-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085592
(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-(3-chlorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107163
(3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085896
(3R)-N-(3,5-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085904
(3S)-N-(3,5-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085905
N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134053965
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-phenylpiperidine-3-carboxamide
CID 95085728
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 53106960

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide (CID 95085888) is (3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide is Cc1cc(NC(=O)[C@@H]2CCCN(c3ncc(-c4ccccc4)cn3)C2)ccc1Br.
What is the InChIKey of (3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is ZHFZXBIHZKKFOG-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23BrN4O/c1-16-12-20(9-10-21(16)24)27-22(29)18-8-5-11-28(15-18)23-25-13-19(14-26-23)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-14,18H,5,8,11,15H2,1H3,(H,27,29)/t18-/m1/s1.
What are the key properties of (3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
(3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 451.37 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95085888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).