2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one

C23H24F3NO3 — CID 54046324

IUPAC2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)CC(CN1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)C2=O
InChIInChI=1S/C23H24F3NO3/c1-30-19-5-6-20-15(12-19)11-16(21(20)28)14-27-9-7-22(29,8-10-27)17-3-2-4-18(13-17)23(24,25)26/h2-6,12-13,16,29H,7-11,14H2,1H3
InChIKeyLPVKHGFFOLIOTM-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.05
Rot. Bonds4

About 2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one

2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one (PubChem CID 54046324) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one
PubChem CID54046324
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)CC(CN1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)C2=O
InChIInChI=1S/C23H24F3NO3/c1-30-19-5-6-20-15(12-19)11-16(21(20)28)14-27-9-7-22(29,8-10-27)17-3-2-4-18(13-17)23(24,25)26/h2-6,12-13,16,29H,7-11,14H2,1H3
InChIKeyLPVKHGFFOLIOTM-UHFFFAOYSA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 54114379
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
5-methoxy-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydroinden-1-one
CID 22273782
5-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 67940442
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 68523754
1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 12805490
1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 124758386
1-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 124758387
2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 21444469
1-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 51501610
6-(dimethylamino)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 21444658

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one (CID 54046324) is 2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one is COc1ccc2c(c1)CC(CN1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)C2=O.
What is the InChIKey of 2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one?
The InChIKey is LPVKHGFFOLIOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO3/c1-30-19-5-6-20-15(12-19)11-16(21(20)28)14-27-9-7-22(29,8-10-27)17-3-2-4-18(13-17)23(24,25)26/h2-6,12-13,16,29H,7-11,14H2,1H3.
What are the key properties of 2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one?
2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one has a molecular weight of 419.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 54046324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).