1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C25H26BrN3O3 — CID 46598416

IUPAC1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)c1ccc(CN(C(=O)C2CC(=O)N(c3ccccc3Br)C2)C2CC2)cc1
InChIInChI=1S/C25H26BrN3O3/c26-21-3-1-2-4-22(21)29-15-18(13-23(29)30)25(32)28(20-11-12-20)14-16-5-7-17(8-6-16)24(31)27-19-9-10-19/h1-8,18-20H,9-15H2,(H,27,31)
InChIKeyLPNDAOCXXUQAIC-UHFFFAOYSA-N
MW496.41 g/mol
LogP3.89
Rot. Bonds7

About 1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46598416) has the molecular formula C25H26BrN3O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46598416
Molecular FormulaC25H26BrN3O3
Molecular Weight496.41 g/mol
Exact Mass495.12
IUPAC Name1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)c1ccc(CN(C(=O)C2CC(=O)N(c3ccccc3Br)C2)C2CC2)cc1
InChIInChI=1S/C25H26BrN3O3/c26-21-3-1-2-4-22(21)29-15-18(13-23(29)30)25(32)28(20-11-12-20)14-16-5-7-17(8-6-16)24(31)27-19-9-10-19/h1-8,18-20H,9-15H2,(H,27,31)
InChIKeyLPNDAOCXXUQAIC-UHFFFAOYSA-N
XLogP3.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 46598416) is 1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is O=C(NC1CC1)c1ccc(CN(C(=O)C2CC(=O)N(c3ccccc3Br)C2)C2CC2)cc1.
What is the InChIKey of 1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LPNDAOCXXUQAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O3/c26-21-3-1-2-4-22(21)29-15-18(13-23(29)30)25(32)28(20-11-12-20)14-16-5-7-17(8-6-16)24(31)27-19-9-10-19/h1-8,18-20H,9-15H2,(H,27,31).
What are the key properties of 1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 496.41 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46598416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).