5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide

C23H32F3NO — CID 142266534

IUPAC5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide
SMILESCCC1CC2CCC(C(=O)Nc3cc(C)ccc3C(F)(F)F)C2(C)CCC1C
InChIInChI=1S/C23H32F3NO/c1-5-16-13-17-7-9-19(22(17,4)11-10-15(16)3)21(28)27-20-12-14(2)6-8-18(20)23(24,25)26/h6,8,12,15-17,19H,5,7,9-11,13H2,1-4H3,(H,27,28)
InChIKeyBNFCGAMSBASBAP-UHFFFAOYSA-N
MW395.51 g/mol
LogP6.83
Rot. Bonds3

About 5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide

5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide (PubChem CID 142266534) has the molecular formula C23H32F3NO and a molecular weight of 395.51 g/mol. Its IUPAC name is 5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide.

Molecular Properties

Compound Name5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide
PubChem CID142266534
Molecular FormulaC23H32F3NO
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide
SMILESCCC1CC2CCC(C(=O)Nc3cc(C)ccc3C(F)(F)F)C2(C)CCC1C
InChIInChI=1S/C23H32F3NO/c1-5-16-13-17-7-9-19(22(17,4)11-10-15(16)3)21(28)27-20-12-14(2)6-8-18(20)23(24,25)26/h6,8,12,15-17,19H,5,7,9-11,13H2,1-4H3,(H,27,28)
InChIKeyBNFCGAMSBASBAP-UHFFFAOYSA-N
XLogP6.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide with MolForge

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Related Compounds

(1S,5aR,9aR,11aS)-9a,11a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;(1S,5aR,9aR,11aS)-9a,11a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 157218680
4-amino-N-(2-bromo-5-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102629152
(1S,9aR,11aS)-N-(2-tert-butyl-5-methylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 158677047
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 85110571
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
CID 19601026
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate
CID 139196279
(1S,3aR,3bS,5aS,9aR,9bR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 169441241
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 46781440
N-(2-bromo-4-methylphenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104920682
N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide
CID 142266532
[5-methyl-2-(trifluoromethyl)phenyl]thiourea
CID 86633158
7-methyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 44515945

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide?
The IUPAC name of 5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide (CID 142266534) is 5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide.
What is the SMILES notation for 5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide?
The canonical SMILES for 5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide is CCC1CC2CCC(C(=O)Nc3cc(C)ccc3C(F)(F)F)C2(C)CCC1C.
What is the InChIKey of 5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide?
The InChIKey is BNFCGAMSBASBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3NO/c1-5-16-13-17-7-9-19(22(17,4)11-10-15(16)3)21(28)27-20-12-14(2)6-8-18(20)23(24,25)26/h6,8,12,15-17,19H,5,7,9-11,13H2,1-4H3,(H,27,28).
What are the key properties of 5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide?
5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6,8a-dimethyl-N-[5-methyl-2-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxamide is sourced from PubChem (CID 142266534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).