N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C25H22BrFN2O2 — CID 55856735

IUPACN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESO=C(NC(c1ccccc1)c1ccc(Br)cc1F)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C25H22BrFN2O2/c26-20-11-12-21(22(27)15-20)24(18-7-2-1-3-8-18)28-25(31)19-9-4-6-17(14-19)16-29-13-5-10-23(29)30/h1-4,6-9,11-12,14-15,24H,5,10,13,16H2,(H,28,31)
InChIKeyDLKJUHVHKLVYOO-UHFFFAOYSA-N
MW481.37 g/mol
LogP5.23
Rot. Bonds6

About N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 55856735) has the molecular formula C25H22BrFN2O2 and a molecular weight of 481.37 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID55856735
Molecular FormulaC25H22BrFN2O2
Molecular Weight481.37 g/mol
Exact Mass480.08
IUPAC NameN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESO=C(NC(c1ccccc1)c1ccc(Br)cc1F)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C25H22BrFN2O2/c26-20-11-12-21(22(27)15-20)24(18-7-2-1-3-8-18)28-25(31)19-9-4-6-17(14-19)16-29-13-5-10-23(29)30/h1-4,6-9,11-12,14-15,24H,5,10,13,16H2,(H,28,31)
InChIKeyDLKJUHVHKLVYOO-UHFFFAOYSA-N
XLogP5.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 45339810
3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 45338450
N-(2-benzamidoethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 38231106
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9150722
N-(2-bromophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 36662906
3-[(2-oxopyrrolidin-1-yl)methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 9483183
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9162465
N-(2-chlorophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9032159
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzohydrazide
CID 9373705
methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate
CID 56794232
1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 17453970

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 55856735) is N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide is O=C(NC(c1ccccc1)c1ccc(Br)cc1F)c1cccc(CN2CCCC2=O)c1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is DLKJUHVHKLVYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O2/c26-20-11-12-21(22(27)15-20)24(18-7-2-1-3-8-18)28-25(31)19-9-4-6-17(14-19)16-29-13-5-10-23(29)30/h1-4,6-9,11-12,14-15,24H,5,10,13,16H2,(H,28,31).
What are the key properties of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 481.37 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 55856735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).