(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide

C19H15Cl2N3O2 — CID 87657239

IUPAC(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(C(=O)[C@@]2(C(N)=O)CNC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H15Cl2N3O2/c20-15-6-5-13(7-16(15)21)14-9-24-10-19(14,18(23)26)17(25)12-3-1-11(8-22)2-4-12/h1-7,14,24H,9-10H2,(H2,23,26)/t14-,19-/m1/s1
InChIKeyDCJBUAHNSVQTEA-AUUYWEPGSA-N
MW388.25 g/mol
LogP2.91
Rot. Bonds4

About (3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide

(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide (PubChem CID 87657239) has the molecular formula C19H15Cl2N3O2 and a molecular weight of 388.25 g/mol. Its IUPAC name is (3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
PubChem CID87657239
Molecular FormulaC19H15Cl2N3O2
Molecular Weight388.25 g/mol
Exact Mass387.05
IUPAC Name(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(C(=O)[C@@]2(C(N)=O)CNC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H15Cl2N3O2/c20-15-6-5-13(7-16(15)21)14-9-24-10-19(14,18(23)26)17(25)12-3-1-11(8-22)2-4-12/h1-7,14,24H,9-10H2,(H2,23,26)/t14-,19-/m1/s1
InChIKeyDCJBUAHNSVQTEA-AUUYWEPGSA-N
XLogP2.91
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide
CID 67025770
1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide
CID 69015488
6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68726801
4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
CID 67217969
cis-(1R,2R)-1-amino-2-(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 95002466
trans-(1R,2S)-1-amino-2-(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 95002465
N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 87241541
2-(3,4-dichlorophenyl)piperazine-1-carboxylic acid
CID 22037137
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 2818311
methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate
CID 51132529
N-[3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 68934060

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide (CID 87657239) is (3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide is N#Cc1ccc(C(=O)[C@@]2(C(N)=O)CNC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is DCJBUAHNSVQTEA-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H15Cl2N3O2/c20-15-6-5-13(7-16(15)21)14-9-24-10-19(14,18(23)26)17(25)12-3-1-11(8-22)2-4-12/h1-7,14,24H,9-10H2,(H2,23,26)/t14-,19-/m1/s1.
What are the key properties of (3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide?
(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 388.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 87657239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).