1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone

C22H24F3NO2 — CID 23723988

IUPAC1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
SMILESCc1ccccc1CC1(CO)CCCN(C(=O)Cc2c(F)ccc(F)c2F)C1
InChIInChI=1S/C22H24F3NO2/c1-15-5-2-3-6-16(15)12-22(14-27)9-4-10-26(13-22)20(28)11-17-18(23)7-8-19(24)21(17)25/h2-3,5-8,27H,4,9-14H2,1H3
InChIKeyDXGJQUASXHCOIO-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.80
Rot. Bonds5

About 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone

1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone (PubChem CID 23723988) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
PubChem CID23723988
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Name1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
SMILESCc1ccccc1CC1(CO)CCCN(C(=O)Cc2c(F)ccc(F)c2F)C1
InChIInChI=1S/C22H24F3NO2/c1-15-5-2-3-6-16(15)12-22(14-27)9-4-10-26(13-22)20(28)11-17-18(23)7-8-19(24)21(17)25/h2-3,5-8,27H,4,9-14H2,1H3
InChIKeyDXGJQUASXHCOIO-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone (CID 23723988) is 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone is Cc1ccccc1CC1(CO)CCCN(C(=O)Cc2c(F)ccc(F)c2F)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone?
The InChIKey is DXGJQUASXHCOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-15-5-2-3-6-16(15)12-22(14-27)9-4-10-26(13-22)20(28)11-17-18(23)7-8-19(24)21(17)25/h2-3,5-8,27H,4,9-14H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone?
1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone has a molecular weight of 391.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone is sourced from PubChem (CID 23723988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).