3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride

C23H26ClFN2O2 — CID 161011467

IUPAC3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride
SMILESCc1cc(C)c(C(=O)O)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1.Cl
InChIInChI=1S/C23H25FN2O2.ClH/c1-14-10-15(2)22(23(27)28)16(3)20(14)11-17-6-8-26(9-7-17)21-5-4-19(24)12-18(21)13-25;/h4-5,10,12,17H,6-9,11H2,1-3H3,(H,27,28);1H
InChIKeyBTTVGKOBMAIKRD-UHFFFAOYSA-N
MW416.92 g/mol
LogP5.20
Rot. Bonds4

About 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride

3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride (PubChem CID 161011467) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride
PubChem CID161011467
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride
SMILESCc1cc(C)c(C(=O)O)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1.Cl
InChIInChI=1S/C23H25FN2O2.ClH/c1-14-10-15(2)22(23(27)28)16(3)20(14)11-17-6-8-26(9-7-17)21-5-4-19(24)12-18(21)13-25;/h4-5,10,12,17H,6-9,11H2,1-3H3,(H,27,28);1H
InChIKeyBTTVGKOBMAIKRD-UHFFFAOYSA-N
XLogP5.20
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.92
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride?
The IUPAC name of 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride (CID 161011467) is 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride?
The canonical SMILES for 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride is Cc1cc(C)c(C(=O)O)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1.Cl.
What is the InChIKey of 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride?
The InChIKey is BTTVGKOBMAIKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2.ClH/c1-14-10-15(2)22(23(27)28)16(3)20(14)11-17-6-8-26(9-7-17)21-5-4-19(24)12-18(21)13-25;/h4-5,10,12,17H,6-9,11H2,1-3H3,(H,27,28);1H.
What are the key properties of 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride?
3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride has a molecular weight of 416.92 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride is sourced from PubChem (CID 161011467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).