5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C27H38F3NO2 — CID 89077151

IUPAC5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2C(O)C(C3(C)CCCCC3(O)CCNc3cccc(C(F)(F)F)c3)CCC12C
InChIInChI=1S/C27H38F3NO2/c1-18-9-10-21-23(32)22(11-14-24(18,21)2)25(3)12-4-5-13-26(25,33)15-16-31-20-8-6-7-19(17-20)27(28,29)30/h6-8,17,21-23,31-33H,1,4-5,9-16H2,2-3H3
InChIKeyAFKVPZDDZXXDSG-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.56
Rot. Bonds5

About 5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 89077151) has the molecular formula C27H38F3NO2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

Compound Name5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID89077151
Molecular FormulaC27H38F3NO2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2C(O)C(C3(C)CCCCC3(O)CCNc3cccc(C(F)(F)F)c3)CCC12C
InChIInChI=1S/C27H38F3NO2/c1-18-9-10-21-23(32)22(11-14-24(18,21)2)25(3)12-4-5-13-26(25,33)15-16-31-20-8-6-7-19(17-20)27(28,29)30/h6-8,17,21-23,31-33H,1,4-5,9-16H2,2-3H3
InChIKeyAFKVPZDDZXXDSG-UHFFFAOYSA-N
XLogP6.56
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol with MolForge

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Related Compounds

cis-(1S,5R)-3,3,5-trimethyl-5-[[3-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 70681012
US20230322846, Example 505
CID 146660107
(1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71720763
(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-anilinopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102530803
5,5,6-Trimethyl-3-[phenyl(phenylamino)methyl]bicyclo[2.2.1]heptan-2-ol
CID 602838
3,3,5-Trimethyl-5-[[3-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 53345901
3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol
CID 66838123
5-[4-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838201
3,3,4-Trimethyl-1-[[3-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 67364648
(1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-((3aS,4R,5S,7aS)-7a-methyl-1-methylene-4-((4-(trifluoromethyl)benzylamino)methyl)octahydro-1H-inden-5-yl)cyclohexanol
CID 86268295
(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 90838014
4-[7a-methyl-1-methylidene-4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 123305057

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The IUPAC name of 5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 89077151) is 5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.
What is the SMILES notation for 5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The canonical SMILES for 5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CCC2C(O)C(C3(C)CCCCC3(O)CCNc3cccc(C(F)(F)F)c3)CCC12C.
What is the InChIKey of 5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is AFKVPZDDZXXDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3NO2/c1-18-9-10-21-23(32)22(11-14-24(18,21)2)25(3)12-4-5-13-26(25,33)15-16-31-20-8-6-7-19(17-20)27(28,29)30/h6-8,17,21-23,31-33H,1,4-5,9-16H2,2-3H3.
What are the key properties of 5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 465.60 g/mol, XLogP of 6.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 89077151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).