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

C27H27ClN2O4 — CID 93154143

IUPAC(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2C(=O)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C27H27ClN2O4/c1-33-21-11-12-22(25(14-21)34-2)23-16-30(27(32)19-9-6-10-20(28)13-19)17-24(23)26(31)29-15-18-7-4-3-5-8-18/h3-14,23-24H,15-17H2,1-2H3,(H,29,31)/t23-,24+/m1/s1
InChIKeyMALMTHJAJADONG-RPWUZVMVSA-N
MW478.98 g/mol
LogP4.53
Rot. Bonds7

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

(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93154143) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93154143
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2C(=O)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C27H27ClN2O4/c1-33-21-11-12-22(25(14-21)34-2)23-16-30(27(32)19-9-6-10-20(28)13-19)17-24(23)26(31)29-15-18-7-4-3-5-8-18/h3-14,23-24H,15-17H2,1-2H3,(H,29,31)/t23-,24+/m1/s1
InChIKeyMALMTHJAJADONG-RPWUZVMVSA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681723
N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681662
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154279
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
N-benzyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680755
(3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154199
1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681210
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93150934
1-(3-chlorobenzoyl)-4-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 42682013
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93154143) is (3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide is COc1ccc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]2C(=O)NCc2ccccc2)c(OC)c1.
What is the InChIKey of (3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is MALMTHJAJADONG-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-33-21-11-12-22(25(14-21)34-2)23-16-30(27(32)19-9-6-10-20(28)13-19)17-24(23)26(31)29-15-18-7-4-3-5-8-18/h3-14,23-24H,15-17H2,1-2H3,(H,29,31)/t23-,24+/m1/s1.
What are the key properties of (3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 478.98 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).