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

C25H31N3O2 — CID 92591856

IUPAC(3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@H]2C[C@@H]2C)C1
InChIInChI=1S/C25H31N3O2/c1-3-27-24(30)25(10-5-13-28(17-25)23(29)22-14-18(22)2)16-19-6-4-7-21(15-19)20-8-11-26-12-9-20/h4,6-9,11-12,15,18,22H,3,5,10,13-14,16-17H2,1-2H3,(H,27,30)/t18-,22-,25-/m0/s1
InChIKeyJSXLTHFLCJYWQF-PZGSVQSZSA-N
MW405.54 g/mol
LogP3.69
Rot. Bonds6

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

(3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92591856) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92591856
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@H]2C[C@@H]2C)C1
InChIInChI=1S/C25H31N3O2/c1-3-27-24(30)25(10-5-13-28(17-25)23(29)22-14-18(22)2)16-19-6-4-7-21(15-19)20-8-11-26-12-9-20/h4,6-9,11-12,15,18,22H,3,5,10,13-14,16-17H2,1-2H3,(H,27,30)/t18-,22-,25-/m0/s1
InChIKeyJSXLTHFLCJYWQF-PZGSVQSZSA-N
XLogP3.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-(cyclopropanecarbonyl)-N-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92591832
(3R)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592232
(3R)-1-butanoyl-N-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586394
1-(2-cyclopentylacetyl)-N-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232124
(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]-N-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92591895
(3S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-N-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92587314
N-ethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232111
1-(cyclopentanecarbonyl)-N-ethyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232207
(3R)-N-ethyl-3-[[3-(3-fluorophenyl)phenyl]methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 92592125
(3S)-3-[[3-(3-fluorophenyl)phenyl]methyl]-N-methyl-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide
CID 95848804
(3S)-1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579563
(3R)-1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579562

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 92591856) is (3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@H]2C[C@@H]2C)C1.
What is the InChIKey of (3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is JSXLTHFLCJYWQF-PZGSVQSZSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-27-24(30)25(10-5-13-28(17-25)23(29)22-14-18(22)2)16-19-6-4-7-21(15-19)20-8-11-26-12-9-20/h4,6-9,11-12,15,18,22H,3,5,10,13-14,16-17H2,1-2H3,(H,27,30)/t18-,22-,25-/m0/s1.
What are the key properties of (3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92591856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).