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

C18H14BrCl2FN2O2 — CID 112835545

IUPACN-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1Br)C1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14BrCl2FN2O2/c19-12-9-11(22)4-6-15(12)23-17(25)16-2-1-7-24(16)18(26)10-3-5-13(20)14(21)8-10/h3-6,8-9,16H,1-2,7H2,(H,23,25)
InChIKeyXDZGFLKRYGQJKF-UHFFFAOYSA-N
MW460.13 g/mol
LogP5.14
Rot. Bonds3

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

N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 112835545) has the molecular formula C18H14BrCl2FN2O2 and a molecular weight of 460.13 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID112835545
Molecular FormulaC18H14BrCl2FN2O2
Molecular Weight460.13 g/mol
Exact Mass457.96
IUPAC NameN-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1Br)C1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14BrCl2FN2O2/c19-12-9-11(22)4-6-15(12)23-17(25)16-2-1-7-24(16)18(26)10-3-5-13(20)14(21)8-10/h3-6,8-9,16H,1-2,7H2,(H,23,25)
InChIKeyXDZGFLKRYGQJKF-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.13
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 112819222
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 112833762
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2S)-1-(3,4-dichlorobenzoyl)-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 51937768
(2R)-1-(4-fluorobenzoyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxamide
CID 92664975
(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 51937393
(2S)-1-(3-fluorobenzoyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxamide
CID 92668317
1-(4-fluorobenzoyl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 46756299
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
(2S)-1-(3-fluorobenzoyl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 51606131
1-(4-bromobenzoyl)-N-(3-chloro-5-fluorophenyl)pyrrolidine-2-carboxamide
CID 167748566

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide (CID 112835545) is N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(F)cc1Br)C1CCCN1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is XDZGFLKRYGQJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2FN2O2/c19-12-9-11(22)4-6-15(12)23-17(25)16-2-1-7-24(16)18(26)10-3-5-13(20)14(21)8-10/h3-6,8-9,16H,1-2,7H2,(H,23,25).
What are the key properties of N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 460.13 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 112835545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).