(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol

C22H34F3NO2 — CID 11545833

IUPAC(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCC[C@](O)(CN(Cc1ccccc1)C(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O)C(F)(F)F
InChIInChI=1S/C22H34F3NO2/c1-5-21(28,22(23,24)25)15-26(14-17-9-7-6-8-10-17)20(3,4)18-12-11-16(2)13-19(18)27/h6-10,16,18-19,27-28H,5,11-15H2,1-4H3/t16-,18-,19-,21+/m1/s1
InChIKeyQDKJYNIKRLWNEI-VELGLUOQSA-N
MW401.51 g/mol
LogP4.77
Rot. Bonds7

About (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol

(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol (PubChem CID 11545833) has the molecular formula C22H34F3NO2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol
PubChem CID11545833
Molecular FormulaC22H34F3NO2
Molecular Weight401.51 g/mol
Exact Mass401.25
IUPAC Name(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCC[C@](O)(CN(Cc1ccccc1)C(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O)C(F)(F)F
InChIInChI=1S/C22H34F3NO2/c1-5-21(28,22(23,24)25)15-26(14-17-9-7-6-8-10-17)20(3,4)18-12-11-16(2)13-19(18)27/h6-10,16,18-19,27-28H,5,11-15H2,1-4H3/t16-,18-,19-,21+/m1/s1
InChIKeyQDKJYNIKRLWNEI-VELGLUOQSA-N
XLogP4.77
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
The IUPAC name of (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol (CID 11545833) is (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol is CC[C@](O)(CN(Cc1ccccc1)C(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O)C(F)(F)F.
What is the InChIKey of (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
The InChIKey is QDKJYNIKRLWNEI-VELGLUOQSA-N. The full InChI is InChI=1S/C22H34F3NO2/c1-5-21(28,22(23,24)25)15-26(14-17-9-7-6-8-10-17)20(3,4)18-12-11-16(2)13-19(18)27/h6-10,16,18-19,27-28H,5,11-15H2,1-4H3/t16-,18-,19-,21+/m1/s1.
What are the key properties of (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol has a molecular weight of 401.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 11545833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).