[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone

C24H28FNO3S — CID 86900750

IUPAC[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCC1CCCO1)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FNO3S/c25-19-9-7-17(8-10-19)23(27)18-11-13-26(14-12-18)24(28)21-5-1-2-6-22(21)30-16-20-4-3-15-29-20/h1-2,5-10,18,20,23,27H,3-4,11-16H2
InChIKeyIHKAJCGLSJIIIO-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.68
Rot. Bonds6

About [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone

[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone (PubChem CID 86900750) has the molecular formula C24H28FNO3S and a molecular weight of 429.56 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
PubChem CID86900750
Molecular FormulaC24H28FNO3S
Molecular Weight429.56 g/mol
Exact Mass429.18
IUPAC Name[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCC1CCCO1)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FNO3S/c25-19-9-7-17(8-10-19)23(27)18-11-13-26(14-12-18)24(28)21-5-1-2-6-22(21)30-16-20-4-3-15-29-20/h1-2,5-10,18,20,23,27H,3-4,11-16H2
InChIKeyIHKAJCGLSJIIIO-UHFFFAOYSA-N
XLogP4.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(4-Fluorophenyl)(4-(2-hydroxy-2-(thiophen-2-yl)ethyl)piperazin-1-yl)methanone
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[(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone (CID 86900750) is [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone is O=C(c1ccccc1SCC1CCCO1)N1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is IHKAJCGLSJIIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3S/c25-19-9-7-17(8-10-19)23(27)18-11-13-26(14-12-18)24(28)21-5-1-2-6-22(21)30-16-20-4-3-15-29-20/h1-2,5-10,18,20,23,27H,3-4,11-16H2.
What are the key properties of [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone?
[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 429.56 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 86900750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).