(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide

C21H24F3NO2 — CID 53488220

IUPAC(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide
SMILESCCCC[C@@H](C(=O)N(C)c1ccccc1)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3NO2/c1-3-4-10-18(20(27)25(2)17-8-6-5-7-9-17)19(26)15-11-13-16(14-12-15)21(22,23)24/h5-9,11-14,18-19,26H,3-4,10H2,1-2H3/t18-,19-/m1/s1
InChIKeyMXLLLDSSPCKDDS-RTBURBONSA-N
MW379.42 g/mol
LogP5.21
Rot. Bonds7

About (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide

(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide (PubChem CID 53488220) has the molecular formula C21H24F3NO2 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide.

Molecular Properties

Compound Name(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide
PubChem CID53488220
Molecular FormulaC21H24F3NO2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide
SMILESCCCC[C@@H](C(=O)N(C)c1ccccc1)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3NO2/c1-3-4-10-18(20(27)25(2)17-8-6-5-7-9-17)19(26)15-11-13-16(14-12-15)21(22,23)24/h5-9,11-14,18-19,26H,3-4,10H2,1-2H3/t18-,19-/m1/s1
InChIKeyMXLLLDSSPCKDDS-RTBURBONSA-N
XLogP5.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide?
The IUPAC name of (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide (CID 53488220) is (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide.
What is the SMILES notation for (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide?
The canonical SMILES for (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide is CCCC[C@@H](C(=O)N(C)c1ccccc1)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide?
The InChIKey is MXLLLDSSPCKDDS-RTBURBONSA-N. The full InChI is InChI=1S/C21H24F3NO2/c1-3-4-10-18(20(27)25(2)17-8-6-5-7-9-17)19(26)15-11-13-16(14-12-15)21(22,23)24/h5-9,11-14,18-19,26H,3-4,10H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide?
(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide has a molecular weight of 379.42 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-N-methyl-N-phenylhexanamide is sourced from PubChem (CID 53488220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).