2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

C29H22F2N2O2 — CID 68771404

IUPAC2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)C1c2ccccc2C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22F2N2O2/c30-22-16-15-21(25(31)17-22)18-32-28(34)27-23-13-7-8-14-24(23)29(35)33(27)26(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17,26-27H,18H2,(H,32,34)
InChIKeyPGZDYWFZMQTTNB-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.57
Rot. Bonds6

About 2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68771404) has the molecular formula C29H22F2N2O2 and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68771404
Molecular FormulaC29H22F2N2O2
Molecular Weight468.50 g/mol
Exact Mass468.16
IUPAC Name2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)C1c2ccccc2C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22F2N2O2/c30-22-16-15-21(25(31)17-22)18-32-28(34)27-23-13-7-8-14-24(23)29(35)33(27)26(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17,26-27H,18H2,(H,32,34)
InChIKeyPGZDYWFZMQTTNB-UHFFFAOYSA-N
XLogP5.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-[(4-fluorophenyl)-pyridin-3-ylmethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68771734
2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68774108
2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide
CID 68774032
N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide
CID 68772916
(1R)-N-[(2,4-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096224
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972541
N-[(2,4-difluorophenyl)methyl]-1-hydroxy-4-imino-2-oxo-1,8-naphthyridine-3-carboxamide
CID 137247195
2-amino-N-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 82237556
N-[2-(2,4-difluorophenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111538524
(1R)-6-chloro-N-ethyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
CID 24965263
N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
CID 68775440

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (CID 68771404) is 2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is O=C(NCc1ccc(F)cc1F)C1c2ccccc2C(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is PGZDYWFZMQTTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N2O2/c30-22-16-15-21(25(31)17-22)18-32-28(34)27-23-13-7-8-14-24(23)29(35)33(27)26(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17,26-27H,18H2,(H,32,34).
What are the key properties of 2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 468.50 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68771404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).