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

C27H27ClN2O4 — CID 42681662

IUPACN-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C2CN(C(=O)c3ccc(Cl)cc3)CC2C(=O)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C27H27ClN2O4/c1-33-21-12-13-22(25(14-21)34-2)23-16-30(27(32)19-8-10-20(28)11-9-19)17-24(23)26(31)29-15-18-6-4-3-5-7-18/h3-14,23-24H,15-17H2,1-2H3,(H,29,31)
InChIKeyYKDJVGQXHBYDHI-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.53
Rot. Bonds7

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

N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 42681662) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID42681662
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC NameN-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C2CN(C(=O)c3ccc(Cl)cc3)CC2C(=O)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C27H27ClN2O4/c1-33-21-12-13-22(25(14-21)34-2)23-16-30(27(32)19-8-10-20(28)11-9-19)17-24(23)26(31)29-15-18-6-4-3-5-7-18/h3-14,23-24H,15-17H2,1-2H3,(H,29,31)
InChIKeyYKDJVGQXHBYDHI-UHFFFAOYSA-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

1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154038
1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681723
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150521
N-benzyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680755
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151783
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151797
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153785
(3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153783

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide (CID 42681662) is N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide is COc1ccc(C2CN(C(=O)c3ccc(Cl)cc3)CC2C(=O)NCc2ccccc2)c(OC)c1.
What is the InChIKey of N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is YKDJVGQXHBYDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-33-21-12-13-22(25(14-21)34-2)23-16-30(27(32)19-8-10-20(28)11-9-19)17-24(23)26(31)29-15-18-6-4-3-5-7-18/h3-14,23-24H,15-17H2,1-2H3,(H,29,31).
What are the key properties of N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide?
N-benzyl-1-(4-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 N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42681662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).