4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane

C51H61F12NO5 — CID 158179702

IUPAC4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane
SMILESC.C.CC(=O)OC1(C)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.C[C@@H](OCC1(c2ccccc2)CCC(C)(O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO3.C24H26F6O2.2CH4/c1-16(18-11-20(24(26,27)28)13-21(12-18)25(29,30)31)34-15-23(19-7-5-4-6-8-19)10-9-22(3,14-32-23)35-17(2)33;1-16(17-12-19(23(25,26)27)14-20(13-17)24(28,29)30)32-15-22(18-6-4-3-5-7-18)10-8-21(2,31)9-11-22;;/h4-8,11-13,16,32H,9-10,14-15H2,1-3H3;3-7,12-14,16,31H,8-11,15H2,1-2H3;2*1H4/t16-,22?,23-;16-,21?,22?;;/m11../s1
InChIKeyFYKXILGPZROFEB-GWINGNCCSA-N
MW996.03 g/mol
LogP14.74
Rot. Bonds11

About 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane

4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane (PubChem CID 158179702) has the molecular formula C51H61F12NO5 and a molecular weight of 996.03 g/mol. Its IUPAC name is 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane.

Molecular Properties

Compound Name4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane
PubChem CID158179702
Molecular FormulaC51H61F12NO5
Molecular Weight996.03 g/mol
Exact Mass995.44
IUPAC Name4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane
SMILESC.C.CC(=O)OC1(C)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.C[C@@H](OCC1(c2ccccc2)CCC(C)(O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO3.C24H26F6O2.2CH4/c1-16(18-11-20(24(26,27)28)13-21(12-18)25(29,30)31)34-15-23(19-7-5-4-6-8-19)10-9-22(3,14-32-23)35-17(2)33;1-16(17-12-19(23(25,26)27)14-20(13-17)24(28,29)30)32-15-22(18-6-4-3-5-7-18)10-8-21(2,31)9-11-22;;/h4-8,11-13,16,32H,9-10,14-15H2,1-3H3;3-7,12-14,16,31H,8-11,15H2,1-2H3;2*1H4/t16-,22?,23-;16-,21?,22?;;/m11../s1
InChIKeyFYKXILGPZROFEB-GWINGNCCSA-N
XLogP14.74
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.03
LogP ≤ 514.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane with MolForge

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Related Compounds

(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-hydroxy-6-phenylpiperidine-3-carboxamide
CID 88916239
(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948027
(3S,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948005
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-phenylpiperidin-3-ol
CID 23574734
(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88948007
(3R,6S)-3-acetamido-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88969422
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid
CID 89216973
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
CID 58238890
(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4,4-dimethyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 88948025
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;methane;sulfane
CID 158714409
(5S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane?
The IUPAC name of 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane (CID 158179702) is 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane.
What is the SMILES notation for 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane?
The canonical SMILES for 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane is C.C.CC(=O)OC1(C)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.C[C@@H](OCC1(c2ccccc2)CCC(C)(O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane?
The InChIKey is FYKXILGPZROFEB-GWINGNCCSA-N. The full InChI is InChI=1S/C25H27F6NO3.C24H26F6O2.2CH4/c1-16(18-11-20(24(26,27)28)13-21(12-18)25(29,30)31)34-15-23(19-7-5-4-6-8-19)10-9-22(3,14-32-23)35-17(2)33;1-16(17-12-19(23(25,26)27)14-20(13-17)24(28,29)30)32-15-22(18-6-4-3-5-7-18)10-8-21(2,31)9-11-22;;/h4-8,11-13,16,32H,9-10,14-15H2,1-3H3;3-7,12-14,16,31H,8-11,15H2,1-2H3;2*1H4/t16-,22?,23-;16-,21?,22?;;/m11../s1.
What are the key properties of 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane?
4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane has a molecular weight of 996.03 g/mol, XLogP of 14.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexan-1-ol;[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidin-3-yl] acetate;methane is sourced from PubChem (CID 158179702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).