2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid

C21H21FN2O2 — CID 46993844

IUPAC2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid
SMILESCc1cc(C(C(=O)O)N2CCC(C#N)(c3ccccc3)CC2)ccc1F
InChIInChI=1S/C21H21FN2O2/c1-15-13-16(7-8-18(15)22)19(20(25)26)24-11-9-21(14-23,10-12-24)17-5-3-2-4-6-17/h2-8,13,19H,9-12H2,1H3,(H,25,26)
InChIKeyMVDREYSNHXRPSZ-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.82
Rot. Bonds4

About 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid

2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid (PubChem CID 46993844) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid
PubChem CID46993844
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid
SMILESCc1cc(C(C(=O)O)N2CCC(C#N)(c3ccccc3)CC2)ccc1F
InChIInChI=1S/C21H21FN2O2/c1-15-13-16(7-8-18(15)22)19(20(25)26)24-11-9-21(14-23,10-12-24)17-5-3-2-4-6-17/h2-8,13,19H,9-12H2,1H3,(H,25,26)
InChIKeyMVDREYSNHXRPSZ-UHFFFAOYSA-N
XLogP3.82
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid?
The IUPAC name of 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid (CID 46993844) is 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid.
What is the SMILES notation for 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid?
The canonical SMILES for 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid is Cc1cc(C(C(=O)O)N2CCC(C#N)(c3ccccc3)CC2)ccc1F.
What is the InChIKey of 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid?
The InChIKey is MVDREYSNHXRPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-15-13-16(7-8-18(15)22)19(20(25)26)24-11-9-21(14-23,10-12-24)17-5-3-2-4-6-17/h2-8,13,19H,9-12H2,1H3,(H,25,26).
What are the key properties of 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid?
2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid has a molecular weight of 352.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid is sourced from PubChem (CID 46993844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).