(3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

C26H30N4O — CID 124822306

IUPAC(3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC[C@H](CN1CCC[C@](Cc2ccccc2-c2cncnc2)(C(N)=O)C1)c1ccccc1
InChIInChI=1S/C26H30N4O/c1-20(21-8-3-2-4-9-21)17-30-13-7-12-26(18-30,25(27)31)14-22-10-5-6-11-24(22)23-15-28-19-29-16-23/h2-6,8-11,15-16,19-20H,7,12-14,17-18H2,1H3,(H2,27,31)/t20-,26-/m1/s1
InChIKeyQLOGWAKAXKQCTO-FQRUVTKNSA-N
MW414.55 g/mol
LogP4.06
Rot. Bonds7

About (3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

(3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 124822306) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID124822306
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name(3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC[C@H](CN1CCC[C@](Cc2ccccc2-c2cncnc2)(C(N)=O)C1)c1ccccc1
InChIInChI=1S/C26H30N4O/c1-20(21-8-3-2-4-9-21)17-30-13-7-12-26(18-30,25(27)31)14-22-10-5-6-11-24(22)23-15-28-19-29-16-23/h2-6,8-11,15-16,19-20H,7,12-14,17-18H2,1H3,(H2,27,31)/t20-,26-/m1/s1
InChIKeyQLOGWAKAXKQCTO-FQRUVTKNSA-N
XLogP4.06
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (CID 124822306) is (3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is C[C@H](CN1CCC[C@](Cc2ccccc2-c2cncnc2)(C(N)=O)C1)c1ccccc1.
What is the InChIKey of (3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is QLOGWAKAXKQCTO-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H30N4O/c1-20(21-8-3-2-4-9-21)17-30-13-7-12-26(18-30,25(27)31)14-22-10-5-6-11-24(22)23-15-28-19-29-16-23/h2-6,8-11,15-16,19-20H,7,12-14,17-18H2,1H3,(H2,27,31)/t20-,26-/m1/s1.
What are the key properties of (3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
(3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-phenylpropyl]-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 124822306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).