2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C21H28F3NO2 — CID 38030074

IUPAC2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3NO2/c1-13(2)19-9-16(14(3)8-17(19)12-26)10-20(27)25-11-15-4-6-18(7-5-15)21(22,23)24/h4-8,13,16-17,19,26H,9-12H2,1-3H3,(H,25,27)/t16-,17-,19-/m0/s1
InChIKeyQEBMZQOFOKOJHS-LNLFQRSKSA-N
MW383.45 g/mol
LogP4.56
Rot. Bonds6

About 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 38030074) has the molecular formula C21H28F3NO2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID38030074
Molecular FormulaC21H28F3NO2
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3NO2/c1-13(2)19-9-16(14(3)8-17(19)12-26)10-20(27)25-11-15-4-6-18(7-5-15)21(22,23)24/h4-8,13,16-17,19,26H,9-12H2,1-3H3,(H,25,27)/t16-,17-,19-/m0/s1
InChIKeyQEBMZQOFOKOJHS-LNLFQRSKSA-N
XLogP4.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.56
H-Bond Donors ≤ 52
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-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 38030074) is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is QEBMZQOFOKOJHS-LNLFQRSKSA-N. The full InChI is InChI=1S/C21H28F3NO2/c1-13(2)19-9-16(14(3)8-17(19)12-26)10-20(27)25-11-15-4-6-18(7-5-15)21(22,23)24/h4-8,13,16-17,19,26H,9-12H2,1-3H3,(H,25,27)/t16-,17-,19-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 383.45 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 38030074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).