N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide

C17H24F3NO3 — CID 70557988

IUPACN-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide
SMILESCCCCCC(=O)N(C(F)(F)F)[C@](O)(CCOC)c1ccccc1
InChIInChI=1S/C17H24F3NO3/c1-3-4-6-11-15(22)21(17(18,19)20)16(23,12-13-24-2)14-9-7-5-8-10-14/h5,7-10,23H,3-4,6,11-13H2,1-2H3/t16-/m0/s1
InChIKeyOBRFVCKTYNOZCW-INIZCTEOSA-N
MW347.38 g/mol
LogP3.80
Rot. Bonds9

About N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide

N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide (PubChem CID 70557988) has the molecular formula C17H24F3NO3 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide.

Molecular Properties

Compound NameN-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide
PubChem CID70557988
Molecular FormulaC17H24F3NO3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC NameN-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide
SMILESCCCCCC(=O)N(C(F)(F)F)[C@](O)(CCOC)c1ccccc1
InChIInChI=1S/C17H24F3NO3/c1-3-4-6-11-15(22)21(17(18,19)20)16(23,12-13-24-2)14-9-7-5-8-10-14/h5,7-10,23H,3-4,6,11-13H2,1-2H3/t16-/m0/s1
InChIKeyOBRFVCKTYNOZCW-INIZCTEOSA-N
XLogP3.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 114992026
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1-methoxy-2-phenylheptan-2-ol
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2-(hexanoylamino)-2-phenylpropanoic acid
CID 62487129
N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide
CID 42767683
trityl hexadecanoate
CID 142645574
1-diethoxyphosphoryl-1-phenyldodecan-1-ol
CID 135062703
2,2-difluoro-3-hydroxy-3-phenyloctanethioic S-acid
CID 19598275
N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide
CID 42763478
N-methyl-N-phenylnonanamide
CID 54136731
2-bromo-2-phenylheptanamide
CID 57012582
2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol
CID 151575532

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide?
The IUPAC name of N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide (CID 70557988) is N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide.
What is the SMILES notation for N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide?
The canonical SMILES for N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide is CCCCCC(=O)N(C(F)(F)F)[C@](O)(CCOC)c1ccccc1.
What is the InChIKey of N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide?
The InChIKey is OBRFVCKTYNOZCW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24F3NO3/c1-3-4-6-11-15(22)21(17(18,19)20)16(23,12-13-24-2)14-9-7-5-8-10-14/h5,7-10,23H,3-4,6,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide?
N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide has a molecular weight of 347.38 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide is sourced from PubChem (CID 70557988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).