(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

C25H31ClN2O4 — CID 93150772

IUPAC(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2C(=O)NCCC(C)C)c1
InChIInChI=1S/C25H31ClN2O4/c1-16(2)10-11-27-24(29)22-15-28(25(30)17-6-5-7-18(26)12-17)14-21(22)20-13-19(31-3)8-9-23(20)32-4/h5-9,12-13,16,21-22H,10-11,14-15H2,1-4H3,(H,27,29)/t21-,22+/m1/s1
InChIKeyFVUKFYYZHFBYFB-YADHBBJMSA-N
MW458.99 g/mol
LogP4.38
Rot. Bonds8

About (3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide

(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (PubChem CID 93150772) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is (3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
PubChem CID93150772
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC Name(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2C(=O)NCCC(C)C)c1
InChIInChI=1S/C25H31ClN2O4/c1-16(2)10-11-27-24(29)22-15-28(25(30)17-6-5-7-18(26)12-17)14-21(22)20-13-19(31-3)8-9-23(20)32-4/h5-9,12-13,16,21-22H,10-11,14-15H2,1-4H3,(H,27,29)/t21-,22+/m1/s1
InChIKeyFVUKFYYZHFBYFB-YADHBBJMSA-N
XLogP4.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150770
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150761
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680739
(3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93154757
(3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150748
4-(2,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681965
1-(4-chlorobenzoyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829644
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
[1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42681559
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152191

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (CID 93150772) is (3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2C(=O)NCCC(C)C)c1.
What is the InChIKey of (3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The InChIKey is FVUKFYYZHFBYFB-YADHBBJMSA-N. The full InChI is InChI=1S/C25H31ClN2O4/c1-16(2)10-11-27-24(29)22-15-28(25(30)17-6-5-7-18(26)12-17)14-21(22)20-13-19(31-3)8-9-23(20)32-4/h5-9,12-13,16,21-22H,10-11,14-15H2,1-4H3,(H,27,29)/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide has a molecular weight of 458.99 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).