N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide

C19H17BrCl2N2O2 — CID 112819222

IUPACN-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17BrCl2N2O2/c1-11-9-13(20)5-7-16(11)23-18(25)17-3-2-8-24(17)19(26)12-4-6-14(21)15(22)10-12/h4-7,9-10,17H,2-3,8H2,1H3,(H,23,25)
InChIKeyAHSXOGBPPULVPO-UHFFFAOYSA-N
MW456.17 g/mol
LogP5.31
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide

N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 112819222) has the molecular formula C19H17BrCl2N2O2 and a molecular weight of 456.17 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID112819222
Molecular FormulaC19H17BrCl2N2O2
Molecular Weight456.17 g/mol
Exact Mass453.99
IUPAC NameN-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17BrCl2N2O2/c1-11-9-13(20)5-7-16(11)23-18(25)17-3-2-8-24(17)19(26)12-4-6-14(21)15(22)10-12/h4-7,9-10,17H,2-3,8H2,1H3,(H,23,25)
InChIKeyAHSXOGBPPULVPO-UHFFFAOYSA-N
XLogP5.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.17
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 112835545
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 112833762
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2S)-1-(3,4-dichlorobenzoyl)-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 51937768
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
1-(3,4-dichlorobenzoyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119503508
(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 51937393
1-(3,4-dichlorobenzoyl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 55631455
3-[[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119351543
1-(3,4-dichlorobenzoyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119453399
N-(4-bromo-2-methylphenyl)-1-(4-chlorobenzoyl)piperidine-4-carboxamide
CID 17119229

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide (CID 112819222) is N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide is Cc1cc(Br)ccc1NC(=O)C1CCCN1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is AHSXOGBPPULVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2N2O2/c1-11-9-13(20)5-7-16(11)23-18(25)17-3-2-8-24(17)19(26)12-4-6-14(21)15(22)10-12/h4-7,9-10,17H,2-3,8H2,1H3,(H,23,25).
What are the key properties of N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 456.17 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 112819222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).