(1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide

C17H16F3NO3 — CID 23376339

IUPAC(1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@H]2CC[C@]1(C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)C2=O
InChIInChI=1S/C17H16F3NO3/c1-15(2)11-6-7-16(15,13(23)12(11)22)14(24)21-10-5-3-4-9(8-10)17(18,19)20/h3-5,8,11H,6-7H2,1-2H3,(H,21,24)/t11-,16-/m1/s1
InChIKeyHDRBYMPWWLJACJ-BDJLRTHQSA-N
MW339.31 g/mol
LogP3.22
Rot. Bonds2

About (1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide

(1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 23376339) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is (1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID23376339
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name(1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@H]2CC[C@]1(C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)C2=O
InChIInChI=1S/C17H16F3NO3/c1-15(2)11-6-7-16(15,13(23)12(11)22)14(24)21-10-5-3-4-9(8-10)17(18,19)20/h3-5,8,11H,6-7H2,1-2H3,(H,21,24)/t11-,16-/m1/s1
InChIKeyHDRBYMPWWLJACJ-BDJLRTHQSA-N
XLogP3.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98137589
N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 18834452
(1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide
CID 98525297
1-N-(4-fluorophenyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982389
N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 166186372
1,2,2,3-tetramethyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 4729479
1-(4-acetylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 108974517
3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2972478
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98146022
N-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 55811816
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 6558835
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (CID 23376339) is (1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@H]2CC[C@]1(C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)C2=O.
What is the InChIKey of (1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is HDRBYMPWWLJACJ-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-15(2)11-6-7-16(15,13(23)12(11)22)14(24)21-10-5-3-4-9(8-10)17(18,19)20/h3-5,8,11H,6-7H2,1-2H3,(H,21,24)/t11-,16-/m1/s1.
What are the key properties of (1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 339.31 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 23376339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).