2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide

C22H25FN2O2 — CID 68773536

IUPAC2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(C)(C)CN1C(=O)c2ccccc2C1C(=O)NCCc1cccc(F)c1
InChIInChI=1S/C22H25FN2O2/c1-22(2,3)14-25-19(17-9-4-5-10-18(17)21(25)27)20(26)24-12-11-15-7-6-8-16(23)13-15/h4-10,13,19H,11-12,14H2,1-3H3,(H,24,26)
InChIKeyQIGXECPPDRYJRC-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.73
Rot. Bonds5

About 2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide

2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68773536) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68773536
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(C)(C)CN1C(=O)c2ccccc2C1C(=O)NCCc1cccc(F)c1
InChIInChI=1S/C22H25FN2O2/c1-22(2,3)14-25-19(17-9-4-5-10-18(17)21(25)27)20(26)24-12-11-15-7-6-8-16(23)13-15/h4-10,13,19H,11-12,14H2,1-3H3,(H,24,26)
InChIKeyQIGXECPPDRYJRC-UHFFFAOYSA-N
XLogP3.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68773356
3-oxo-N,2-dipropyl-1H-isoindole-1-carboxamide
CID 68771820
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 108875104
2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 127031270
(1S)-N-(3-methoxypropyl)-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 92714959
2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10786515
2-[(4-chlorophenyl)methyl]-5-hydroxy-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 68772320
N-benzyl-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 68851424
2-cyclohexyl-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10808642
N-tert-butyl-2-[(5-fluoro-2-phenylphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68770301
N-tert-butyl-2-[[4-fluoro-2-(4-fluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68774942
3,4-bis[2-(3-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961367

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide (CID 68773536) is 2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide is CC(C)(C)CN1C(=O)c2ccccc2C1C(=O)NCCc1cccc(F)c1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is QIGXECPPDRYJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-22(2,3)14-25-19(17-9-4-5-10-18(17)21(25)27)20(26)24-12-11-15-7-6-8-16(23)13-15/h4-10,13,19H,11-12,14H2,1-3H3,(H,24,26).
What are the key properties of 2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 368.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-N-[2-(3-fluorophenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68773536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).