N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide

C22H31F3N2O3 — CID 2967452

IUPACN-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide
SMILESCCCCN1C(=O)C(NC(=O)C2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C22H31F3N2O3/c1-4-5-11-27-15-12-20(2,3)13-16(28)17(15)21(19(27)30,22(23,24)25)26-18(29)14-9-7-6-8-10-14/h14H,4-13H2,1-3H3,(H,26,29)
InChIKeyUGWZANWSEXADIR-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.27
Rot. Bonds5

About N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide

N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide (PubChem CID 2967452) has the molecular formula C22H31F3N2O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide
PubChem CID2967452
Molecular FormulaC22H31F3N2O3
Molecular Weight428.50 g/mol
Exact Mass428.23
IUPAC NameN-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide
SMILESCCCCN1C(=O)C(NC(=O)C2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C22H31F3N2O3/c1-4-5-11-27-15-12-20(2,3)13-16(28)17(15)21(19(27)30,22(23,24)25)26-18(29)14-9-7-6-8-10-14/h14H,4-13H2,1-3H3,(H,26,29)
InChIKeyUGWZANWSEXADIR-UHFFFAOYSA-N
XLogP4.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide (CID 2967452) is N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide is CCCCN1C(=O)C(NC(=O)C2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide?
The InChIKey is UGWZANWSEXADIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O3/c1-4-5-11-27-15-12-20(2,3)13-16(28)17(15)21(19(27)30,22(23,24)25)26-18(29)14-9-7-6-8-10-14/h14H,4-13H2,1-3H3,(H,26,29).
What are the key properties of N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide?
N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide has a molecular weight of 428.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-butyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 2967452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).