(2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide

C17H24F3NO3 — CID 70557812

IUPAC(2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide
SMILESCCCC[C@@H](C(=O)N[C@@H](COC)[C@@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H24F3NO3/c1-3-4-10-13(17(18,19)20)16(23)21-14(11-24-2)15(22)12-8-6-5-7-9-12/h5-9,13-15,22H,3-4,10-11H2,1-2H3,(H,21,23)/t13-,14-,15-/m0/s1
InChIKeyNRJWAEAMRHLEAC-KKUMJFAQSA-N
MW347.38 g/mol
LogP3.22
Rot. Bonds9

About (2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide

(2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide (PubChem CID 70557812) has the molecular formula C17H24F3NO3 and a molecular weight of 347.38 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide
PubChem CID70557812
Molecular FormulaC17H24F3NO3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Name(2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide
SMILESCCCC[C@@H](C(=O)N[C@@H](COC)[C@@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H24F3NO3/c1-3-4-10-13(17(18,19)20)16(23)21-14(11-24-2)15(22)12-8-6-5-7-9-12/h5-9,13-15,22H,3-4,10-11H2,1-2H3,(H,21,23)/t13-,14-,15-/m0/s1
InChIKeyNRJWAEAMRHLEAC-KKUMJFAQSA-N
XLogP3.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide?
The IUPAC name of (2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide (CID 70557812) is (2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide?
The canonical SMILES for (2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide is CCCC[C@@H](C(=O)N[C@@H](COC)[C@@H](O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide?
The InChIKey is NRJWAEAMRHLEAC-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H24F3NO3/c1-3-4-10-13(17(18,19)20)16(23)21-14(11-24-2)15(22)12-8-6-5-7-9-12/h5-9,13-15,22H,3-4,10-11H2,1-2H3,(H,21,23)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide?
(2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide has a molecular weight of 347.38 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-2-(trifluoromethyl)hexanamide is sourced from PubChem (CID 70557812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).