(3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide

C29H33N3O3 — CID 124990587

IUPAC(3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H33N3O3/c1-32-19-26(27(20-32)29(34)30-17-16-21-10-14-25(35-2)15-11-21)23-12-8-22(9-13-23)18-31-28(33)24-6-4-3-5-7-24/h3-15,26-27H,16-20H2,1-2H3,(H,30,34)(H,31,33)/t26-,27+/m1/s1
InChIKeyPCWAACRRHHODGE-SXOMAYOGSA-N
MW471.60 g/mol
LogP3.63
Rot. Bonds9

About (3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide

(3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide (PubChem CID 124990587) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
PubChem CID124990587
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H33N3O3/c1-32-19-26(27(20-32)29(34)30-17-16-21-10-14-25(35-2)15-11-21)23-12-8-22(9-13-23)18-31-28(33)24-6-4-3-5-7-24/h3-15,26-27H,16-20H2,1-2H3,(H,30,34)(H,31,33)/t26-,27+/m1/s1
InChIKeyPCWAACRRHHODGE-SXOMAYOGSA-N
XLogP3.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 110089023
(3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 125022795
N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 129459378
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 129456832
4-[3-[(cyclopentylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110089005
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
(3R,4S)-1-methyl-N-[(4-methylphenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 100816285
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
4-benzamido-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 127163757
1-benzoyl-N-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825879
trans-(1S,2S)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824019

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide (CID 124990587) is (3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide is COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide?
The InChIKey is PCWAACRRHHODGE-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-32-19-26(27(20-32)29(34)30-17-16-21-10-14-25(35-2)15-11-21)23-12-8-22(9-13-23)18-31-28(33)24-6-4-3-5-7-24/h3-15,26-27H,16-20H2,1-2H3,(H,30,34)(H,31,33)/t26-,27+/m1/s1.
What are the key properties of (3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide?
(3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 124990587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).