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

C25H34F2N2O — CID 145395276

IUPACethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESCC.CC.CC1(CC#N)CCN(Cc2ccc(-c3ccccc3)c(O)c2F)CC1F
InChIInChI=1S/C21H22F2N2O.2C2H6/c1-21(9-11-24)10-12-25(14-18(21)22)13-16-7-8-17(20(26)19(16)23)15-5-3-2-4-6-15;2*1-2/h2-8,18,26H,9-10,12-14H2,1H3;2*1-2H3
InChIKeyPTEVJJZZRBEAOL-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.71
Rot. Bonds4

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

ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145395276) has the molecular formula C25H34F2N2O and a molecular weight of 416.56 g/mol. Its IUPAC name is ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145395276
Molecular FormulaC25H34F2N2O
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Nameethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESCC.CC.CC1(CC#N)CCN(Cc2ccc(-c3ccccc3)c(O)c2F)CC1F
InChIInChI=1S/C21H22F2N2O.2C2H6/c1-21(9-11-24)10-12-25(14-18(21)22)13-16-7-8-17(20(26)19(16)23)15-5-3-2-4-6-15;2*1-2/h2-8,18,26H,9-10,12-14H2,1H3;2*1-2H3
InChIKeyPTEVJJZZRBEAOL-UHFFFAOYSA-N
XLogP6.71
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145395276) is ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile is CC.CC.CC1(CC#N)CCN(Cc2ccc(-c3ccccc3)c(O)c2F)CC1F.
What is the InChIKey of ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is PTEVJJZZRBEAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O.2C2H6/c1-21(9-11-24)10-12-25(14-18(21)22)13-16-7-8-17(20(26)19(16)23)15-5-3-2-4-6-15;2*1-2/h2-8,18,26H,9-10,12-14H2,1H3;2*1-2H3.
What are the key properties of ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile?
ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 416.56 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-fluoro-1-[(2-fluoro-3-hydroxy-4-phenylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145395276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).