6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one

C23H22F3NO4S — CID 87957915

IUPAC6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)N4CCCC(CO)C4)cc3)ccc2o1
InChIInChI=1S/C23H22F3NO4S/c24-23(25,26)20-12-22(29)31-21-8-5-16(11-19(20)21)10-15-3-6-18(7-4-15)32(30)27-9-1-2-17(13-27)14-28/h3-8,11-12,17,28H,1-2,9-10,13-14H2
InChIKeyFLHGLVQDZTUKGM-UHFFFAOYSA-N
MW465.49 g/mol
LogP4.13
Rot. Bonds5

About 6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one

6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one (PubChem CID 87957915) has the molecular formula C23H22F3NO4S and a molecular weight of 465.49 g/mol. Its IUPAC name is 6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one
PubChem CID87957915
Molecular FormulaC23H22F3NO4S
Molecular Weight465.49 g/mol
Exact Mass465.12
IUPAC Name6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)N4CCCC(CO)C4)cc3)ccc2o1
InChIInChI=1S/C23H22F3NO4S/c24-23(25,26)20-12-22(29)31-21-8-5-16(11-19(20)21)10-15-3-6-18(7-4-15)32(30)27-9-1-2-17(13-27)14-28/h3-8,11-12,17,28H,1-2,9-10,13-14H2
InChIKeyFLHGLVQDZTUKGM-UHFFFAOYSA-N
XLogP4.13
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one
CID 10368556
2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid
CID 22055317
N-(2-methoxyphenyl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11213977
N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11178445
3-(hydroxymethyl)-N-methylpiperidine-1-sulfinamide
CID 145367552
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 106767232
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111543735
2-[1-[4-amino-3-(trifluoromethyl)phenyl]piperidin-3-yl]ethanol
CID 107226950
5-(trifluoromethyl)furo[3,2-g]chromen-7-one
CID 25169057
4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782861
(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
CID 87814749

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one (CID 87957915) is 6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)N4CCCC(CO)C4)cc3)ccc2o1.
What is the InChIKey of 6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is FLHGLVQDZTUKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4S/c24-23(25,26)20-12-22(29)31-21-8-5-16(11-19(20)21)10-15-3-6-18(7-4-15)32(30)27-9-1-2-17(13-27)14-28/h3-8,11-12,17,28H,1-2,9-10,13-14H2.
What are the key properties of 6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one?
6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 465.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 87957915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).