(3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

C26H33N3O2 — CID 95850985

IUPAC(3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C26H33N3O2/c1-5-13-28-23(30)26(12-8-15-29(19-26)24(31)25(2,3)4)17-20-9-6-10-21(16-20)22-11-7-14-27-18-22/h5-7,9-11,14,16,18H,1,8,12-13,15,17,19H2,2-4H3,(H,28,30)/t26-/m1/s1
InChIKeySCHBEGNLRXLRAW-AREMUKBSSA-N
MW419.57 g/mol
LogP4.25
Rot. Bonds6

About (3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

(3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 95850985) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID95850985
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C26H33N3O2/c1-5-13-28-23(30)26(12-8-15-29(19-26)24(31)25(2,3)4)17-20-9-6-10-21(16-20)22-11-7-14-27-18-22/h5-7,9-11,14,16,18H,1,8,12-13,15,17,19H2,2-4H3,(H,28,30)/t26-/m1/s1
InChIKeySCHBEGNLRXLRAW-AREMUKBSSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopentanecarbonyl)-N-ethyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232207
(3S)-3-[(4-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-3-carbonyl)piperidine-3-carboxamide
CID 92548596
(3S)-N-ethyl-1-(pyrazine-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592146
(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592173
(3R)-1-(cyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548537
1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110084027
(3S)-1-(cyclopropanecarbonyl)-N-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92591832
1-(2,2-dimethylpropanoyl)-N,N-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083917
1-(2-methylcyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231872
1-(2,2-dimethylpropanoyl)-N-methyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229743
(3S)-1-(cyclohexanecarbonyl)-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92591906
(3R)-1-(cyclohexanecarbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92569632

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (CID 95850985) is (3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is C=CCNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)C(C)(C)C)C1.
What is the InChIKey of (3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is SCHBEGNLRXLRAW-AREMUKBSSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-5-13-28-23(30)26(12-8-15-29(19-26)24(31)25(2,3)4)17-20-9-6-10-21(16-20)22-11-7-14-27-18-22/h5-7,9-11,14,16,18H,1,8,12-13,15,17,19H2,2-4H3,(H,28,30)/t26-/m1/s1.
What are the key properties of (3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
(3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95850985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).