[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

C23H30F3NO2 — CID 66985167

IUPAC[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C23H30F3NO2/c1-20(2)18-14-16-6-4-5-7-17(16)21(20,3)12-13-27(18)19(28)15-8-10-22(29,11-9-15)23(24,25)26/h4-7,15,18,29H,8-14H2,1-3H3/t15?,18-,21+,22?/m1/s1
InChIKeyLJCYTZOSRCZIKR-IHNMVGGXSA-N
MW409.49 g/mol
LogP4.61
Rot. Bonds1

About [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (PubChem CID 66985167) has the molecular formula C23H30F3NO2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
PubChem CID66985167
Molecular FormulaC23H30F3NO2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C23H30F3NO2/c1-20(2)18-14-16-6-4-5-7-17(16)21(20,3)12-13-27(18)19(28)15-8-10-22(29,11-9-15)23(24,25)26/h4-7,15,18,29H,8-14H2,1-3H3/t15?,18-,21+,22?/m1/s1
InChIKeyLJCYTZOSRCZIKR-IHNMVGGXSA-N
XLogP4.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone with MolForge

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Related Compounds

(4-hydroxy-4-methylcyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497640
(4-hydroxy-1-bicyclo[2.2.2]octanyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497643
(4-hydroxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497650
(4-methoxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497652
[(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497684
[4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497840
N,N-dimethyl-4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxamide
CID 70666321
[4-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666332
(5-hydroxy-2-adamantyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666334
2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone
CID 90249826
[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 90249827
methyl (1S)-3-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate
CID 70666330

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The IUPAC name of [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (CID 66985167) is [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.
What is the SMILES notation for [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The canonical SMILES for [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CCC(O)(C(F)(F)F)CC1.
What is the InChIKey of [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The InChIKey is LJCYTZOSRCZIKR-IHNMVGGXSA-N. The full InChI is InChI=1S/C23H30F3NO2/c1-20(2)18-14-16-6-4-5-7-17(16)21(20,3)12-13-27(18)19(28)15-8-10-22(29,11-9-15)23(24,25)26/h4-7,15,18,29H,8-14H2,1-3H3/t15?,18-,21+,22?/m1/s1.
What are the key properties of [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is sourced from PubChem (CID 66985167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).