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

C29H33FN4 — CID 157130330

IUPAC2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;methane
SMILESC.Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccn2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H29FN4.CH4/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;1H4
InChIKeyAIZLTDYUMGAVAM-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.88
Rot. Bonds6

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

2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;methane (PubChem CID 157130330) has the molecular formula C29H33FN4 and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;methane.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;methane
PubChem CID157130330
Molecular FormulaC29H33FN4
Molecular Weight456.61 g/mol
Exact Mass456.27
IUPAC Name2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;methane
SMILESC.Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccn2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H29FN4.CH4/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;1H4
InChIKeyAIZLTDYUMGAVAM-UHFFFAOYSA-N
XLogP5.88
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.88
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;methane?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;methane (CID 157130330) is 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;methane.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;methane?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;methane is C.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;methane?
The InChIKey is AIZLTDYUMGAVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4.CH4/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;1H4.
What are the key properties of 2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;methane?
2-[4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;methane has a molecular weight of 456.61 g/mol, XLogP of 5.88, 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;methane is sourced from PubChem (CID 157130330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).