1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C19H18BrFN2O2 — CID 46109677

IUPAC1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CC(=O)N(Cc2cccc(Br)c2)C1
InChIInChI=1S/C19H18BrFN2O2/c20-16-3-1-2-14(8-16)11-23-12-15(9-18(23)24)19(25)22-10-13-4-6-17(21)7-5-13/h1-8,15H,9-12H2,(H,22,25)
InChIKeyZXQSQVQPOMOBPM-UHFFFAOYSA-N
MW405.27 g/mol
LogP3.25
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46109677) has the molecular formula C19H18BrFN2O2 and a molecular weight of 405.27 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46109677
Molecular FormulaC19H18BrFN2O2
Molecular Weight405.27 g/mol
Exact Mass404.05
IUPAC Name1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CC(=O)N(Cc2cccc(Br)c2)C1
InChIInChI=1S/C19H18BrFN2O2/c20-16-3-1-2-14(8-16)11-23-12-15(9-18(23)24)19(25)22-10-13-4-6-17(21)7-5-13/h1-8,15H,9-12H2,(H,22,25)
InChIKeyZXQSQVQPOMOBPM-UHFFFAOYSA-N
XLogP3.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 46109677) is 1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCc1ccc(F)cc1)C1CC(=O)N(Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZXQSQVQPOMOBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O2/c20-16-3-1-2-14(8-16)11-23-12-15(9-18(23)24)19(25)22-10-13-4-6-17(21)7-5-13/h1-8,15H,9-12H2,(H,22,25).
What are the key properties of 1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 405.27 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46109677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).