2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol

C34H35F3N2O2 — CID 71032113

IUPAC2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol
SMILESCc1ccccc1-c1cccc(CNC2CCCC[C@@H]2NCc2cccc(-c3ccccc3C(F)(F)F)c2O)c1O
InChIInChI=1S/C34H35F3N2O2/c1-22-10-2-3-13-25(22)27-15-8-11-23(32(27)40)20-38-30-18-6-7-19-31(30)39-21-24-12-9-16-28(33(24)41)26-14-4-5-17-29(26)34(35,36)37/h2-5,8-17,30-31,38-41H,6-7,18-21H2,1H3/t30?,31-/m0/s1
InChIKeyVODMAPAWMIGTAM-FLDQDSGZSA-N
MW560.66 g/mol
LogP7.95
Rot. Bonds8

About 2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol

2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol (PubChem CID 71032113) has the molecular formula C34H35F3N2O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol.

Molecular Properties

Compound Name2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol
PubChem CID71032113
Molecular FormulaC34H35F3N2O2
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol
SMILESCc1ccccc1-c1cccc(CNC2CCCC[C@@H]2NCc2cccc(-c3ccccc3C(F)(F)F)c2O)c1O
InChIInChI=1S/C34H35F3N2O2/c1-22-10-2-3-13-25(22)27-15-8-11-23(32(27)40)20-38-30-18-6-7-19-31(30)39-21-24-12-9-16-28(33(24)41)26-14-4-5-17-29(26)34(35,36)37/h2-5,8-17,30-31,38-41H,6-7,18-21H2,1H3/t30?,31-/m0/s1
InChIKeyVODMAPAWMIGTAM-FLDQDSGZSA-N
XLogP7.95
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol?
The IUPAC name of 2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol (CID 71032113) is 2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol.
What is the SMILES notation for 2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol?
The canonical SMILES for 2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol is Cc1ccccc1-c1cccc(CNC2CCCC[C@@H]2NCc2cccc(-c3ccccc3C(F)(F)F)c2O)c1O.
What is the InChIKey of 2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol?
The InChIKey is VODMAPAWMIGTAM-FLDQDSGZSA-N. The full InChI is InChI=1S/C34H35F3N2O2/c1-22-10-2-3-13-25(22)27-15-8-11-23(32(27)40)20-38-30-18-6-7-19-31(30)39-21-24-12-9-16-28(33(24)41)26-14-4-5-17-29(26)34(35,36)37/h2-5,8-17,30-31,38-41H,6-7,18-21H2,1H3/t30?,31-/m0/s1.
What are the key properties of 2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol?
2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol has a molecular weight of 560.66 g/mol, XLogP of 7.95, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol is sourced from PubChem (CID 71032113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).