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

C26H26ClN3O4 — CID 93153783

IUPAC(3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@@H]2C(=O)NCc2ccccn2)c1
InChIInChI=1S/C26H26ClN3O4/c1-33-20-10-11-24(34-2)21(13-20)22-15-30(26(32)17-6-8-18(27)9-7-17)16-23(22)25(31)29-14-19-5-3-4-12-28-19/h3-13,22-23H,14-16H2,1-2H3,(H,29,31)/t22-,23+/m1/s1
InChIKeyISLNNMBUXQLCHB-PKTZIBPZSA-N
MW479.96 g/mol
LogP3.92
Rot. Bonds7

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

(3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 93153783) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is (3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID93153783
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name(3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@@H]2C(=O)NCc2ccccn2)c1
InChIInChI=1S/C26H26ClN3O4/c1-33-20-10-11-24(34-2)21(13-20)22-15-30(26(32)17-6-8-18(27)9-7-17)16-23(22)25(31)29-14-19-5-3-4-12-28-19/h3-13,22-23H,14-16H2,1-2H3,(H,29,31)/t22-,23+/m1/s1
InChIKeyISLNNMBUXQLCHB-PKTZIBPZSA-N
XLogP3.92
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153785
(3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93154539
1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680739
N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681662
1-(4-fluorobenzoyl)-4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 42680250
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
(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
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767
1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 42826663
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154038
(3R,4R)-N-benzyl-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 93153953

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 93153783) is (3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@@H]2C(=O)NCc2ccccn2)c1.
What is the InChIKey of (3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is ISLNNMBUXQLCHB-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-33-20-10-11-24(34-2)21(13-20)22-15-30(26(32)17-6-8-18(27)9-7-17)16-23(22)25(31)29-14-19-5-3-4-12-28-19/h3-13,22-23H,14-16H2,1-2H3,(H,29,31)/t22-,23+/m1/s1.
What are the key properties of (3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 479.96 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93153783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).