2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine

C28H29FN4 — CID 54576061

IUPAC2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine
SMILESCn1nc(-c2ccc(F)cc2)cc1C1(c2ccccn2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H29FN4/c1-32-27(21-25(31-32)23-10-12-24(29)13-11-23)28(26-9-5-6-17-30-26)15-19-33(20-16-28)18-14-22-7-3-2-4-8-22/h2-13,17,21H,14-16,18-20H2,1H3
InChIKeyKJFTYICXBUEONK-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.25
Rot. Bonds6

About 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine

2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine (PubChem CID 54576061) has the molecular formula C28H29FN4 and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine
PubChem CID54576061
Molecular FormulaC28H29FN4
Molecular Weight440.57 g/mol
Exact Mass440.24
IUPAC Name2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine
SMILESCn1nc(-c2ccc(F)cc2)cc1C1(c2ccccn2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H29FN4/c1-32-27(21-25(31-32)23-10-12-24(29)13-11-23)28(26-9-5-6-17-30-26)15-19-33(20-16-28)18-14-22-7-3-2-4-8-22/h2-13,17,21H,14-16,18-20H2,1H3
InChIKeyKJFTYICXBUEONK-UHFFFAOYSA-N
XLogP5.25
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine (CID 54576061) is 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine is Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccn2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine?
The InChIKey is KJFTYICXBUEONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4/c1-32-27(21-25(31-32)23-10-12-24(29)13-11-23)28(26-9-5-6-17-30-26)15-19-33(20-16-28)18-14-22-7-3-2-4-8-22/h2-13,17,21H,14-16,18-20H2,1H3.
What are the key properties of 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine?
2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine has a molecular weight of 440.57 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine is sourced from PubChem (CID 54576061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).