ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile

C25H33FN2O — CID 145394804

IUPACethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile
SMILESCC.CCc1ccc(-c2ccc(CN3CCC(C)(CC#N)C(F)C3)cc2O)cc1
InChIInChI=1S/C23H27FN2O.C2H6/c1-3-17-4-7-19(8-5-17)20-9-6-18(14-21(20)27)15-26-13-11-23(2,10-12-25)22(24)16-26;1-2/h4-9,14,22,27H,3,10-11,13,15-16H2,1-2H3;1-2H3
InChIKeyLZRUJGZPLFGCKV-UHFFFAOYSA-N
MW396.55 g/mol
LogP6.11
Rot. Bonds5

About ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile

ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394804) has the molecular formula C25H33FN2O and a molecular weight of 396.55 g/mol. Its IUPAC name is ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394804
Molecular FormulaC25H33FN2O
Molecular Weight396.55 g/mol
Exact Mass396.26
IUPAC Nameethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile
SMILESCC.CCc1ccc(-c2ccc(CN3CCC(C)(CC#N)C(F)C3)cc2O)cc1
InChIInChI=1S/C23H27FN2O.C2H6/c1-3-17-4-7-19(8-5-17)20-9-6-18(14-21(20)27)15-26-13-11-23(2,10-12-25)22(24)16-26;1-2/h4-9,14,22,27H,3,10-11,13,15-16H2,1-2H3;1-2H3
InChIKeyLZRUJGZPLFGCKV-UHFFFAOYSA-N
XLogP6.11
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile (CID 145394804) is ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile is CC.CCc1ccc(-c2ccc(CN3CCC(C)(CC#N)C(F)C3)cc2O)cc1.
What is the InChIKey of ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is LZRUJGZPLFGCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O.C2H6/c1-3-17-4-7-19(8-5-17)20-9-6-18(14-21(20)27)15-26-13-11-23(2,10-12-25)22(24)16-26;1-2/h4-9,14,22,27H,3,10-11,13,15-16H2,1-2H3;1-2H3.
What are the key properties of ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile?
ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 396.55 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).