1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone

C23H28FNO4 — CID 138959623

IUPAC1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC(O)CN1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FNO4/c1-16(26)21-4-2-3-5-22(21)29-15-20(27)14-25-12-10-18(11-13-25)23(28)17-6-8-19(24)9-7-17/h2-9,18,20,23,27-28H,10-15H2,1H3
InChIKeyJVHCIKYMDVMJKQ-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.21
Rot. Bonds8

About 1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone

1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 138959623) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID138959623
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Name1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC(O)CN1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FNO4/c1-16(26)21-4-2-3-5-22(21)29-15-20(27)14-25-12-10-18(11-13-25)23(28)17-6-8-19(24)9-7-17/h2-9,18,20,23,27-28H,10-15H2,1H3
InChIKeyJVHCIKYMDVMJKQ-UHFFFAOYSA-N
XLogP3.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-phenoxypropan-2-ol
CID 138959633
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
1-(2,6-dimethylphenoxy)-3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propan-2-ol
CID 138959567
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 138959643
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 138959573
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138959584
1-[2-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride
CID 2966841
methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 10135790
1-[2-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 25278451
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 1263693
1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 1252724
[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 10598951

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone (CID 138959623) is 1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccccc1OCC(O)CN1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is JVHCIKYMDVMJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-16(26)21-4-2-3-5-22(21)29-15-20(27)14-25-12-10-18(11-13-25)23(28)17-6-8-19(24)9-7-17/h2-9,18,20,23,27-28H,10-15H2,1H3.
What are the key properties of 1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 401.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 138959623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).