2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide

C23H26F3NO2 — CID 102123202

IUPAC2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide
SMILESC=CC[C@](C)(CC)O[C@H](c1ccccc1)[C@H](NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H26F3NO2/c1-4-16-22(3,5-2)29-20(18-14-10-7-11-15-18)19(17-12-8-6-9-13-17)27-21(28)23(24,25)26/h4,6-15,19-20H,1,5,16H2,2-3H3,(H,27,28)/t19-,20-,22+/m1/s1
InChIKeySGCLWYGNVMESRW-SJBKTWHCSA-N
MW405.46 g/mol
LogP5.91
Rot. Bonds9

About 2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide

2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide (PubChem CID 102123202) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide
PubChem CID102123202
Molecular FormulaC23H26F3NO2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide
SMILESC=CC[C@](C)(CC)O[C@H](c1ccccc1)[C@H](NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H26F3NO2/c1-4-16-22(3,5-2)29-20(18-14-10-7-11-15-18)19(17-12-8-6-9-13-17)27-21(28)23(24,25)26/h4,6-15,19-20H,1,5,16H2,2-3H3,(H,27,28)/t19-,20-,22+/m1/s1
InChIKeySGCLWYGNVMESRW-SJBKTWHCSA-N
XLogP5.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide (CID 102123202) is 2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide is C=CC[C@](C)(CC)O[C@H](c1ccccc1)[C@H](NC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide?
The InChIKey is SGCLWYGNVMESRW-SJBKTWHCSA-N. The full InChI is InChI=1S/C23H26F3NO2/c1-4-16-22(3,5-2)29-20(18-14-10-7-11-15-18)19(17-12-8-6-9-13-17)27-21(28)23(24,25)26/h4,6-15,19-20H,1,5,16H2,2-3H3,(H,27,28)/t19-,20-,22+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide?
2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide has a molecular weight of 405.46 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R,2R)-2-[(3S)-3-methylhex-5-en-3-yl]oxy-1,2-diphenylethyl]acetamide is sourced from PubChem (CID 102123202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).