[3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone

C20H22FNO2S — CID 118774076

IUPAC[3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone
SMILESCSCC1CCN(C(=O)c2cccc(-c3cccc(F)c3O)c2)CC1
InChIInChI=1S/C20H22FNO2S/c1-25-13-14-8-10-22(11-9-14)20(24)16-5-2-4-15(12-16)17-6-3-7-18(21)19(17)23/h2-7,12,14,23H,8-11,13H2,1H3
InChIKeyPAWHSUNRQCMPPZ-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.41
Rot. Bonds4

About [3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone

[3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone (PubChem CID 118774076) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is [3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone
PubChem CID118774076
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name[3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone
SMILESCSCC1CCN(C(=O)c2cccc(-c3cccc(F)c3O)c2)CC1
InChIInChI=1S/C20H22FNO2S/c1-25-13-14-8-10-22(11-9-14)20(24)16-5-2-4-15(12-16)17-6-3-7-18(21)19(17)23/h2-7,12,14,23H,8-11,13H2,1H3
InChIKeyPAWHSUNRQCMPPZ-UHFFFAOYSA-N
XLogP4.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(2-fluorophenyl)phenyl]methanone
CID 131950577
[4-(2-fluorobenzoyl)piperazin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 134800061
[3-(2-bromophenyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 170459987
[4-[(dimethylamino)methyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 54986051
(3-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248550
(3-chlorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 110869857
[4-(hydroxymethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 43133362
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
(3-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551547
1-[3-(4-chloro-2-methylphenyl)benzoyl]-N-ethylpyrrolidine-3-carboxamide
CID 119070931
[4-(bromomethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 80677526
[3-[2-(hydroxymethyl)phenyl]phenyl]-[4-(2-methylsulfanylethyl)piperazin-1-yl]methanone
CID 119058395

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone (CID 118774076) is [3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone is CSCC1CCN(C(=O)c2cccc(-c3cccc(F)c3O)c2)CC1.
What is the InChIKey of [3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone?
The InChIKey is PAWHSUNRQCMPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2S/c1-25-13-14-8-10-22(11-9-14)20(24)16-5-2-4-15(12-16)17-6-3-7-18(21)19(17)23/h2-7,12,14,23H,8-11,13H2,1H3.
What are the key properties of [3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone?
[3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone has a molecular weight of 359.47 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-2-hydroxyphenyl)phenyl]-[4-(methylsulfanylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 118774076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).