1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide

C21H20BrFN2O2 — CID 55870489

IUPAC1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESO=C1C(C(=O)N(Cc2cccc(F)c2)C2CC2)CCN1c1cccc(Br)c1
InChIInChI=1S/C21H20BrFN2O2/c22-15-4-2-6-18(12-15)24-10-9-19(20(24)26)21(27)25(17-7-8-17)13-14-3-1-5-16(23)11-14/h1-6,11-12,17,19H,7-10,13H2
InChIKeyIQVUMOWTRKASNK-UHFFFAOYSA-N
MW431.31 g/mol
LogP4.13
Rot. Bonds5

About 1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 55870489) has the molecular formula C21H20BrFN2O2 and a molecular weight of 431.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID55870489
Molecular FormulaC21H20BrFN2O2
Molecular Weight431.31 g/mol
Exact Mass430.07
IUPAC Name1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESO=C1C(C(=O)N(Cc2cccc(F)c2)C2CC2)CCN1c1cccc(Br)c1
InChIInChI=1S/C21H20BrFN2O2/c22-15-4-2-6-18(12-15)24-10-9-19(20(24)26)21(27)25(17-7-8-17)13-14-3-1-5-16(23)11-14/h1-6,11-12,17,19H,7-10,13H2
InChIKeyIQVUMOWTRKASNK-UHFFFAOYSA-N
XLogP4.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
(3S)-N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
CID 95185961
cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 97077018
1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690
N-cyclopropyl-1-(2,2-dimethylpropanoyl)-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 55582556
1-(3-bromophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 55833403
1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 55834549
N-cyclopropyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119284923
4-amino-N-cyclopropyl-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 60939318
(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
1-(3-bromophenyl)-N-cyclopropyl-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42953091

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide (CID 55870489) is 1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide is O=C1C(C(=O)N(Cc2cccc(F)c2)C2CC2)CCN1c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is IQVUMOWTRKASNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O2/c22-15-4-2-6-18(12-15)24-10-9-19(20(24)26)21(27)25(17-7-8-17)13-14-3-1-5-16(23)11-14/h1-6,11-12,17,19H,7-10,13H2.
What are the key properties of 1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 431.31 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55870489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).