1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone

C22H25F2NO3 — CID 23723832

IUPAC1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1
InChIInChI=1S/C22H25F2NO3/c1-28-19-5-2-4-16(10-19)11-21(27)25-9-3-8-22(14-25,15-26)13-17-6-7-18(23)12-20(17)24/h2,4-7,10,12,26H,3,8-9,11,13-15H2,1H3
InChIKeySDBGTZRVELAKDA-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.36
Rot. Bonds6

About 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 23723832) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID23723832
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Name1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1
InChIInChI=1S/C22H25F2NO3/c1-28-19-5-2-4-16(10-19)11-21(27)25-9-3-8-22(14-25,15-26)13-17-6-7-18(23)12-20(17)24/h2,4-7,10,12,26H,3,8-9,11,13-15H2,1H3
InChIKeySDBGTZRVELAKDA-UHFFFAOYSA-N
XLogP3.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 23723832) is 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1.
What is the InChIKey of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is SDBGTZRVELAKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-28-19-5-2-4-16(10-19)11-21(27)25-9-3-8-22(14-25,15-26)13-17-6-7-18(23)12-20(17)24/h2,4-7,10,12,26H,3,8-9,11,13-15H2,1H3.
What are the key properties of 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 389.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 23723832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).