N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide

C21H21F2NO2 — CID 162416138

IUPACN-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)C2(C(F)F)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C21H21F2NO2/c1-20(2,3)14-8-10-15(11-9-14)24-19(26)21(18(22)23)12-13-6-4-5-7-16(13)17(21)25/h4-11,18H,12H2,1-3H3,(H,24,26)
InChIKeyLLLNNJXNQFNXCS-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.61
Rot. Bonds3

About N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide

N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide (PubChem CID 162416138) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide
PubChem CID162416138
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC NameN-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)C2(C(F)F)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C21H21F2NO2/c1-20(2,3)14-8-10-15(11-9-14)24-19(26)21(18(22)23)12-13-6-4-5-7-16(13)17(21)25/h4-11,18H,12H2,1-3H3,(H,24,26)
InChIKeyLLLNNJXNQFNXCS-UHFFFAOYSA-N
XLogP4.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
CID 177462049
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
N-(4-tert-butylphenyl)-2,2-diphenylacetamide
CID 7914210
(2R)-N-(4-tert-butylphenyl)-5-chloro-2-cyano-3-oxo-1H-indene-2-carboxamide
CID 177480918
(2R)-6-bromo-N-(4-tert-butylphenyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
CID 177491876
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899
2-fluoro-1-oxo-N-phenyl-3,4-dihydronaphthalene-2-carboxamide
CID 154665120
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
1-N-(4-tert-butylphenyl)-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982284
4-tert-butyl-N-[4-[9-[4-[(4-tert-butylbenzoyl)amino]phenyl]fluoren-9-yl]phenyl]benzamide
CID 3404404

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide (CID 162416138) is N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide is CC(C)(C)c1ccc(NC(=O)C2(C(F)F)Cc3ccccc3C2=O)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide?
The InChIKey is LLLNNJXNQFNXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-20(2,3)14-8-10-15(11-9-14)24-19(26)21(18(22)23)12-13-6-4-5-7-16(13)17(21)25/h4-11,18H,12H2,1-3H3,(H,24,26).
What are the key properties of N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide?
N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide has a molecular weight of 357.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxamide is sourced from PubChem (CID 162416138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).