[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone

C27H28FNO2 — CID 45187271

IUPAC[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone
SMILESCc1cccc(-c2ccccc2C(=O)N2CCCC(CO)(Cc3ccccc3F)C2)c1
InChIInChI=1S/C27H28FNO2/c1-20-8-6-10-21(16-20)23-11-3-4-12-24(23)26(31)29-15-7-14-27(18-29,19-30)17-22-9-2-5-13-25(22)28/h2-6,8-13,16,30H,7,14-15,17-19H2,1H3
InChIKeyMVVINJZBDWQABJ-UHFFFAOYSA-N
MW417.52 g/mol
LogP5.26
Rot. Bonds5

About [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone

[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone (PubChem CID 45187271) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone
PubChem CID45187271
Molecular FormulaC27H28FNO2
Molecular Weight417.52 g/mol
Exact Mass417.21
IUPAC Name[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone
SMILESCc1cccc(-c2ccccc2C(=O)N2CCCC(CO)(Cc3ccccc3F)C2)c1
InChIInChI=1S/C27H28FNO2/c1-20-8-6-10-21(16-20)23-11-3-4-12-24(23)26(31)29-15-7-14-27(18-29,19-30)17-22-9-2-5-13-25(22)28/h2-6,8-13,16,30H,7,14-15,17-19H2,1H3
InChIKeyMVVINJZBDWQABJ-UHFFFAOYSA-N
XLogP5.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone?
The IUPAC name of [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone (CID 45187271) is [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone.
What is the SMILES notation for [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone?
The canonical SMILES for [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone is Cc1cccc(-c2ccccc2C(=O)N2CCCC(CO)(Cc3ccccc3F)C2)c1.
What is the InChIKey of [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone?
The InChIKey is MVVINJZBDWQABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO2/c1-20-8-6-10-21(16-20)23-11-3-4-12-24(23)26(31)29-15-7-14-27(18-29,19-30)17-22-9-2-5-13-25(22)28/h2-6,8-13,16,30H,7,14-15,17-19H2,1H3.
What are the key properties of [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone?
[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone has a molecular weight of 417.52 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone is sourced from PubChem (CID 45187271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).