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

C24H38F3NO2 — CID 11597148

IUPAC(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCCCC[C@](O)(CN(Cc1ccccc1)C(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O)C(F)(F)F
InChIInChI=1S/C24H38F3NO2/c1-5-6-14-23(30,24(25,26)27)17-28(16-19-10-8-7-9-11-19)22(3,4)20-13-12-18(2)15-21(20)29/h7-11,18,20-21,29-30H,5-6,12-17H2,1-4H3/t18-,20-,21-,23+/m1/s1
InChIKeyYTXZXXBISNTMMJ-LPOZWGFCSA-N
MW429.57 g/mol
LogP5.55
Rot. Bonds9

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

(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol (PubChem CID 11597148) has the molecular formula C24H38F3NO2 and a molecular weight of 429.57 g/mol. Its IUPAC name is (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol
PubChem CID11597148
Molecular FormulaC24H38F3NO2
Molecular Weight429.57 g/mol
Exact Mass429.29
IUPAC Name(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCCCC[C@](O)(CN(Cc1ccccc1)C(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O)C(F)(F)F
InChIInChI=1S/C24H38F3NO2/c1-5-6-14-23(30,24(25,26)27)17-28(16-19-10-8-7-9-11-19)22(3,4)20-13-12-18(2)15-21(20)29/h7-11,18,20-21,29-30H,5-6,12-17H2,1-4H3/t18-,20-,21-,23+/m1/s1
InChIKeyYTXZXXBISNTMMJ-LPOZWGFCSA-N
XLogP5.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.55
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)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
The IUPAC name of (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol (CID 11597148) is (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)hexyl]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)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol is CCCC[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)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
The InChIKey is YTXZXXBISNTMMJ-LPOZWGFCSA-N. The full InChI is InChI=1S/C24H38F3NO2/c1-5-6-14-23(30,24(25,26)27)17-28(16-19-10-8-7-9-11-19)22(3,4)20-13-12-18(2)15-21(20)29/h7-11,18,20-21,29-30H,5-6,12-17H2,1-4H3/t18-,20-,21-,23+/m1/s1.
What are the key properties of (1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol?
(1R,2S,5R)-2-[2-[benzyl-[(2S)-2-hydroxy-2-(trifluoromethyl)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol has a molecular weight of 429.57 g/mol, XLogP of 5.55, 9 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)hexyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 11597148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).