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

C27H29N3O2 — CID 92579910

IUPAC(3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C27H29N3O2/c1-20(2)29-26(32)27(14-16-30(19-27)25(31)23-7-4-3-5-8-23)17-21-10-12-22(13-11-21)24-9-6-15-28-18-24/h3-13,15,18,20H,14,16-17,19H2,1-2H3,(H,29,32)/t27-/m1/s1
InChIKeyXFXVSJOARFUUKP-HHHXNRCGSA-N
MW427.55 g/mol
LogP4.35
Rot. Bonds6

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

(3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92579910) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92579910
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name(3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C27H29N3O2/c1-20(2)29-26(32)27(14-16-30(19-27)25(31)23-7-4-3-5-8-23)17-21-10-12-22(13-11-21)24-9-6-15-28-18-24/h3-13,15,18,20H,14,16-17,19H2,1-2H3,(H,29,32)/t27-/m1/s1
InChIKeyXFXVSJOARFUUKP-HHHXNRCGSA-N
XLogP4.35
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579911
(3S)-3-[(3-phenylphenyl)methyl]-N-propan-2-yl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 92579934
N-propan-2-yl-1-(pyrazine-2-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231370
(3S)-N-propan-2-yl-1-(pyrazine-2-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579964
1-(3-methylbutanoyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231367
(3R)-3-[(4-phenylphenyl)methyl]-N-propan-2-yl-1-(2-pyridin-3-ylacetyl)pyrrolidine-3-carboxamide
CID 92579849
1-(cyclohexanecarbonyl)-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231368
1-benzyl-N-propan-2-yl-4-[(4-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 129460090
3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110229728
(3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579643
1-(2-methoxyacetyl)-N-propan-2-yl-4-[(4-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083745
1-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-4-[(4-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 124968901

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92579910) is (3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is XFXVSJOARFUUKP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20(2)29-26(32)27(14-16-30(19-27)25(31)23-7-4-3-5-8-23)17-21-10-12-22(13-11-21)24-9-6-15-28-18-24/h3-13,15,18,20H,14,16-17,19H2,1-2H3,(H,29,32)/t27-/m1/s1.
What are the key properties of (3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92579910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).