(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol

C23H36F3NO2 — CID 11509906

IUPAC(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCC(C)[C@](O)(CN(Cc1ccccc1)C(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O)C(F)(F)F
InChIInChI=1S/C23H36F3NO2/c1-16(2)22(29,23(24,25)26)15-27(14-18-9-7-6-8-10-18)21(4,5)19-12-11-17(3)13-20(19)28/h6-10,16-17,19-20,28-29H,11-15H2,1-5H3/t17-,19-,20-,22-/m1/s1
InChIKeyRQCLKRYMMGNKHH-JWUVWSEFSA-N
MW415.54 g/mol
LogP5.01
Rot. Bonds7

About (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol

(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol (PubChem CID 11509906) has the molecular formula C23H36F3NO2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol
PubChem CID11509906
Molecular FormulaC23H36F3NO2
Molecular Weight415.54 g/mol
Exact Mass415.27
IUPAC Name(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCC(C)[C@](O)(CN(Cc1ccccc1)C(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O)C(F)(F)F
InChIInChI=1S/C23H36F3NO2/c1-16(2)22(29,23(24,25)26)15-27(14-18-9-7-6-8-10-18)21(4,5)19-12-11-17(3)13-20(19)28/h6-10,16-17,19-20,28-29H,11-15H2,1-5H3/t17-,19-,20-,22-/m1/s1
InChIKeyRQCLKRYMMGNKHH-JWUVWSEFSA-N
XLogP5.01
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.01
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-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
The IUPAC name of (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol (CID 11509906) is (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-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-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol is CC(C)[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-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
The InChIKey is RQCLKRYMMGNKHH-JWUVWSEFSA-N. The full InChI is InChI=1S/C23H36F3NO2/c1-16(2)22(29,23(24,25)26)15-27(14-18-9-7-6-8-10-18)21(4,5)19-12-11-17(3)13-20(19)28/h6-10,16-17,19-20,28-29H,11-15H2,1-5H3/t17-,19-,20-,22-/m1/s1.
What are the key properties of (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol has a molecular weight of 415.54 g/mol, XLogP of 5.01, 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-3-methyl-2-(trifluoromethyl)butyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 11509906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).