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

C27H29N3O2 — CID 92609735

IUPAC(3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C27H29N3O2/c1-28-26(32)27(19-23-9-5-6-10-24(23)22-13-16-29-17-14-22)15-18-30(20-27)25(31)12-11-21-7-3-2-4-8-21/h2-10,13-14,16-17H,11-12,15,18-20H2,1H3,(H,28,32)/t27-/m1/s1
InChIKeyIMFUTSQBRFLDLJ-HHHXNRCGSA-N
MW427.55 g/mol
LogP3.89
Rot. Bonds7

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

(3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92609735) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92609735
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name(3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C27H29N3O2/c1-28-26(32)27(19-23-9-5-6-10-24(23)22-13-16-29-17-14-22)15-18-30(20-27)25(31)12-11-21-7-3-2-4-8-21/h2-10,13-14,16-17H,11-12,15,18-20H2,1H3,(H,28,32)/t27-/m1/s1
InChIKeyIMFUTSQBRFLDLJ-HHHXNRCGSA-N
XLogP3.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231696
N-methyl-1-(3-phenylpropanoyl)-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805527
(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609749
N-methyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231154
(3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609767
(3S)-1-butanoyl-N-methyl-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92586242
(3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609711
1-[2-(2-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231146
(3R)-1-(2-cyclohexylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609716
1-benzyl-N-methyl-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083413
(3R)-N-methyl-1-(2-phenylacetyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609431
(3S)-1-(cyclobutanecarbonyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609342

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92609735) is (3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)CCc2ccccc2)C1.
What is the InChIKey of (3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is IMFUTSQBRFLDLJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-28-26(32)27(19-23-9-5-6-10-24(23)22-13-16-29-17-14-22)15-18-30(20-27)25(31)12-11-21-7-3-2-4-8-21/h2-10,13-14,16-17H,11-12,15,18-20H2,1H3,(H,28,32)/t27-/m1/s1.
What are the key properties of (3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92609735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).