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

C28H40F3NO2 — CID 123305057

IUPAC4-[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
SMILESC=C1CCC2C(CNCc3ccc(C(F)(F)F)cc3)C(C3(C)CCC(O)CC3CO)CCC12C
InChIInChI=1S/C28H40F3NO2/c1-18-4-9-24-23(16-32-15-19-5-7-20(8-6-19)28(29,30)31)25(11-13-26(18,24)2)27(3)12-10-22(34)14-21(27)17-33/h5-8,21-25,32-34H,1,4,9-17H2,2-3H3
InChIKeyOYPQEHTXAKWYGL-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.95
Rot. Bonds6

About 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

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 (PubChem CID 123305057) has the molecular formula C28H40F3NO2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123305057
Molecular FormulaC28H40F3NO2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Name4-[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
SMILESC=C1CCC2C(CNCc3ccc(C(F)(F)F)cc3)C(C3(C)CCC(O)CC3CO)CCC12C
InChIInChI=1S/C28H40F3NO2/c1-18-4-9-24-23(16-32-15-19-5-7-20(8-6-19)28(29,30)31)25(11-13-26(18,24)2)27(3)12-10-22(34)14-21(27)17-33/h5-8,21-25,32-34H,1,4,9-17H2,2-3H3
InChIKeyOYPQEHTXAKWYGL-UHFFFAOYSA-N
XLogP5.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
CID 132523852
(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-[(4-fluorophenyl)methylamino]pentan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156017359
(3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46942558
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 71722580
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[(4-fluorophenyl)methylamino]-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 71722729
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(2-phenylethylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 71722875
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 71723028
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 73349004
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156013180
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-(2-phenylethylamino)pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156016383
(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R)-5-(benzylamino)pentan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156020604
(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(benzylamino)-2-hydroxypentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
CID 162643827

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC2C(CNCc3ccc(C(F)(F)F)cc3)C(C3(C)CCC(O)CC3CO)CCC12C.
What is the InChIKey of 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?
The InChIKey is OYPQEHTXAKWYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3NO2/c1-18-4-9-24-23(16-32-15-19-5-7-20(8-6-19)28(29,30)31)25(11-13-26(18,24)2)27(3)12-10-22(34)14-21(27)17-33/h5-8,21-25,32-34H,1,4,9-17H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 479.63 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123305057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).