(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H27N3O3 — CID 92609749

IUPAC(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C26H27N3O3/c1-27-25(31)26(17-21-7-5-6-10-23(21)20-11-14-28-15-12-20)13-16-29(19-26)24(30)18-32-22-8-3-2-4-9-22/h2-12,14-15H,13,16-19H2,1H3,(H,27,31)/t26-/m1/s1
InChIKeyIZDBPKFKWXBXCB-AREMUKBSSA-N
MW429.52 g/mol
LogP3.33
Rot. Bonds7

About (3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92609749) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92609749
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C26H27N3O3/c1-27-25(31)26(17-21-7-5-6-10-23(21)20-11-14-28-15-12-20)13-16-29(19-26)24(30)18-32-22-8-3-2-4-9-22/h2-12,14-15H,13,16-19H2,1H3,(H,27,31)/t26-/m1/s1
InChIKeyIZDBPKFKWXBXCB-AREMUKBSSA-N
XLogP3.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609418
(3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609767
N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230757
(3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609735
1-[2-(2-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231146
1-(2-phenoxyacetyl)-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 129360841
(3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609711
(3R)-1-(2-cyclohexylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609716
N-methyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231154
N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231696
(3S)-1-butanoyl-N-methyl-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92586242
N-methyl-1-(3-phenylpropanoyl)-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805527

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92609749) is (3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)COc2ccccc2)C1.
What is the InChIKey of (3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is IZDBPKFKWXBXCB-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-27-25(31)26(17-21-7-5-6-10-23(21)20-11-14-28-15-12-20)13-16-29(19-26)24(30)18-32-22-8-3-2-4-9-22/h2-12,14-15H,13,16-19H2,1H3,(H,27,31)/t26-/m1/s1.
What are the key properties of (3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92609749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).