(3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

C26H33N3O2 — CID 92583434

IUPAC(3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1
InChIInChI=1S/C26H33N3O2/c1-18(2)28-25(31)26(11-6-14-29(17-26)24(30)23-15-19(23)3)16-21-7-4-5-8-22(21)20-9-12-27-13-10-20/h4-5,7-10,12-13,18-19,23H,6,11,14-17H2,1-3H3,(H,28,31)/t19-,23+,26-/m0/s1
InChIKeyULFISZFIPBOOHH-CNPGNWEMSA-N
MW419.57 g/mol
LogP4.08
Rot. Bonds6

About (3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92583434) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92583434
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1
InChIInChI=1S/C26H33N3O2/c1-18(2)28-25(31)26(11-6-14-29(17-26)24(30)23-15-19(23)3)16-21-7-4-5-8-22(21)20-9-12-27-13-10-20/h4-5,7-10,12-13,18-19,23H,6,11,14-17H2,1-3H3,(H,28,31)/t19-,23+,26-/m0/s1
InChIKeyULFISZFIPBOOHH-CNPGNWEMSA-N
XLogP4.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclobutanecarbonyl)-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231737
(3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579621
(3R)-1-[(2R)-oxane-2-carbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579606
N-ethyl-1-(2-methylcyclopropanecarbonyl)-3-[(2-phenylphenyl)methyl]piperidine-3-carboxamide
CID 110232027
(3S)-N-ethyl-1-[(1R,2R)-2-methylcyclopropanecarbonyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 124910036
1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231879
(3S)-1-(cyclobutanecarbonyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609342
1-(2-methylcyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231872
(3R)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579618
(3R)-1-(3-methylbutanoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92578913
(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92583432
(3S)-1-(cyclohexanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579143

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 92583434) is (3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is CC(C)NC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1.
What is the InChIKey of (3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is ULFISZFIPBOOHH-CNPGNWEMSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-18(2)28-25(31)26(11-6-14-29(17-26)24(30)23-15-19(23)3)16-21-7-4-5-8-22(21)20-9-12-27-13-10-20/h4-5,7-10,12-13,18-19,23H,6,11,14-17H2,1-3H3,(H,28,31)/t19-,23+,26-/m0/s1.
What are the key properties of (3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92583434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).