3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one

C16H14F3NO4 — CID 136539492

IUPAC3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one
SMILESO=C(c1cc2ccccc2c(=O)o1)N1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C16H14F3NO4/c17-16(18,19)15(23)6-3-7-20(9-15)13(21)12-8-10-4-1-2-5-11(10)14(22)24-12/h1-2,4-5,8,23H,3,6-7,9H2
InChIKeyVDFTZWXQYFQESE-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.32
Rot. Bonds1

About 3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one

3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one (PubChem CID 136539492) has the molecular formula C16H14F3NO4 and a molecular weight of 341.28 g/mol. Its IUPAC name is 3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one.

Molecular Properties

Compound Name3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one
PubChem CID136539492
Molecular FormulaC16H14F3NO4
Molecular Weight341.28 g/mol
Exact Mass341.09
IUPAC Name3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one
SMILESO=C(c1cc2ccccc2c(=O)o1)N1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C16H14F3NO4/c17-16(18,19)15(23)6-3-7-20(9-15)13(21)12-8-10-4-1-2-5-11(10)14(22)24-12/h1-2,4-5,8,23H,3,6-7,9H2
InChIKeyVDFTZWXQYFQESE-UHFFFAOYSA-N
XLogP2.32
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one
CID 126820803
methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 124736988
[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 71981899
3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one
CID 172882133
3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one
CID 154755476
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]isochromen-1-one
CID 1221111
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one
CID 175651687
3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one
CID 175651883
[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-(1H-indazol-3-yl)methanone
CID 131963462
2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 119326792
3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 97019761
(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-benzofuran-2-yl)methanone
CID 163315881

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one?
The IUPAC name of 3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one (CID 136539492) is 3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one.
What is the SMILES notation for 3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one?
The canonical SMILES for 3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one is O=C(c1cc2ccccc2c(=O)o1)N1CCCC(O)(C(F)(F)F)C1.
What is the InChIKey of 3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one?
The InChIKey is VDFTZWXQYFQESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4/c17-16(18,19)15(23)6-3-7-20(9-15)13(21)12-8-10-4-1-2-5-11(10)14(22)24-12/h1-2,4-5,8,23H,3,6-7,9H2.
What are the key properties of 3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one?
3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one has a molecular weight of 341.28 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one is sourced from PubChem (CID 136539492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).