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

C25H30Cl2N2O4 — CID 93154757

IUPAC(3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccc(Cl)cc3Cl)C[C@@H]2C(=O)NCCC(C)C)c(OC)c1
InChIInChI=1S/C25H30Cl2N2O4/c1-15(2)9-10-28-24(30)21-14-29(25(31)19-7-5-16(26)11-22(19)27)13-20(21)18-8-6-17(32-3)12-23(18)33-4/h5-8,11-12,15,20-21H,9-10,13-14H2,1-4H3,(H,28,30)/t20-,21+/m1/s1
InChIKeyYJHXWOLIWGXHQL-RTWAWAEBSA-N
MW493.43 g/mol
LogP5.03
Rot. Bonds8

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

(3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (PubChem CID 93154757) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is (3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
PubChem CID93154757
Molecular FormulaC25H30Cl2N2O4
Molecular Weight493.43 g/mol
Exact Mass492.16
IUPAC Name(3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccc(Cl)cc3Cl)C[C@@H]2C(=O)NCCC(C)C)c(OC)c1
InChIInChI=1S/C25H30Cl2N2O4/c1-15(2)9-10-28-24(30)21-14-29(25(31)19-7-5-16(26)11-22(19)27)13-20(21)18-8-6-17(32-3)12-23(18)33-4/h5-8,11-12,15,20-21H,9-10,13-14H2,1-4H3,(H,28,30)/t20-,21+/m1/s1
InChIKeyYJHXWOLIWGXHQL-RTWAWAEBSA-N
XLogP5.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150761
(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93154716
4-(2,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681965
(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150772
(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93154740
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154038
1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42826667
[(3S,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93154894
1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 42826663
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150770
1-(4-chlorobenzoyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829644

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide (CID 93154757) is (3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is COc1ccc([C@H]2CN(C(=O)c3ccc(Cl)cc3Cl)C[C@@H]2C(=O)NCCC(C)C)c(OC)c1.
What is the InChIKey of (3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
The InChIKey is YJHXWOLIWGXHQL-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-15(2)9-10-28-24(30)21-14-29(25(31)19-7-5-16(26)11-22(19)27)13-20(21)18-8-6-17(32-3)12-23(18)33-4/h5-8,11-12,15,20-21H,9-10,13-14H2,1-4H3,(H,28,30)/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide has a molecular weight of 493.43 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).