(3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide

C27H28N2O2 — CID 92561153

IUPAC(3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C27H28N2O2/c1-20-9-8-13-22(17-20)24-14-7-6-12-23(24)18-27(26(31)28-2)15-16-29(19-27)25(30)21-10-4-3-5-11-21/h3-14,17H,15-16,18-19H2,1-2H3,(H,28,31)/t27-/m1/s1
InChIKeyYIPYLEQNRGNOPK-HHHXNRCGSA-N
MW412.53 g/mol
LogP4.48
Rot. Bonds5

About (3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide

(3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 92561153) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID92561153
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C27H28N2O2/c1-20-9-8-13-22(17-20)24-14-7-6-12-23(24)18-27(26(31)28-2)15-16-29(19-27)25(30)21-10-4-3-5-11-21/h3-14,17H,15-16,18-19H2,1-2H3,(H,28,31)/t27-/m1/s1
InChIKeyYIPYLEQNRGNOPK-HHHXNRCGSA-N
XLogP4.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-benzoyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 92561151
3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110232771
3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110232770
N-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 110230945
(3R)-1-butanoyl-N-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 92586237
(3S)-1-butanoyl-N-methyl-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92586242
(3R)-1-(cyclobutanecarbonyl)-N-methyl-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609672
1-(cyclobutanecarbonyl)-N-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110230948
1-(2-methoxybenzoyl)-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110230966
(3S)-N-methyl-3-[(2-phenylphenyl)methyl]-1-[(2S)-spiro[2.3]hexane-2-carbonyl]pyrrolidine-3-carboxamide
CID 92609663
N-methyl-3-[(2-phenylphenyl)methyl]-1-(spiro[2.3]hexane-2-carbonyl)pyrrolidine-3-carboxamide
CID 110230856
1-(3,3-dimethylbutanoyl)-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110230972

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 92561153) is (3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide is CNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is YIPYLEQNRGNOPK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-20-9-8-13-22(17-20)24-14-7-6-12-23(24)18-27(26(31)28-2)15-16-29(19-27)25(30)21-10-4-3-5-11-21/h3-14,17H,15-16,18-19H2,1-2H3,(H,28,31)/t27-/m1/s1.
What are the key properties of (3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide?
(3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92561153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).