(3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide

C21H27N5O2 — CID 124857501

IUPAC(3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCCN(c2cc(N3CCC[C@H]3CO)ncn2)C1
InChIInChI=1S/C21H27N5O2/c27-14-18-9-5-11-26(18)20-12-19(22-15-23-20)25-10-4-6-16(13-25)21(28)24-17-7-2-1-3-8-17/h1-3,7-8,12,15-16,18,27H,4-6,9-11,13-14H2,(H,24,28)/t16-,18+/m1/s1
InChIKeyDOPAFZYRIPPEEL-AEFFLSMTSA-N
MW381.48 g/mol
LogP2.29
Rot. Bonds5

About (3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide

(3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide (PubChem CID 124857501) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide
PubChem CID124857501
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCCN(c2cc(N3CCC[C@H]3CO)ncn2)C1
InChIInChI=1S/C21H27N5O2/c27-14-18-9-5-11-26(18)20-12-19(22-15-23-20)25-10-4-6-16(13-25)21(28)24-17-7-2-1-3-8-17/h1-3,7-8,12,15-16,18,27H,4-6,9-11,13-14H2,(H,24,28)/t16-,18+/m1/s1
InChIKeyDOPAFZYRIPPEEL-AEFFLSMTSA-N
XLogP2.29
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-cyclopropyl-1-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 100838344
(3S)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 95763836
N-(4-bromophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519264
1-(6-pyrazol-1-ylpyrimidin-4-yl)-N-pyridin-4-ylpiperidine-3-carboxamide
CID 90520525
N-(4-anilinophenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519895
[6-[3-(phenylcarbamoyl)pyrrolidin-1-yl]pyrimidin-4-yl]methylcarbamic acid
CID 135186058
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831
1-(6-phenylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 90519234
[(2R)-1-[6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 100838350
[1-[6-[2-(2-phenylethyl)piperidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133406867
(3S)-1-(5-cyano-2-pyridinyl)-N-phenylpiperidine-3-carboxamide
CID 51928820
1-[6-(4-methylphenyl)pyridazin-3-yl]-N-phenylpiperidine-3-carboxamide
CID 53025060

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide (CID 124857501) is (3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide is O=C(Nc1ccccc1)[C@@H]1CCCN(c2cc(N3CCC[C@H]3CO)ncn2)C1.
What is the InChIKey of (3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is DOPAFZYRIPPEEL-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H27N5O2/c27-14-18-9-5-11-26(18)20-12-19(22-15-23-20)25-10-4-6-16(13-25)21(28)24-17-7-2-1-3-8-17/h1-3,7-8,12,15-16,18,27H,4-6,9-11,13-14H2,(H,24,28)/t16-,18+/m1/s1.
What are the key properties of (3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide?
(3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 124857501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).