5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one

C22H19ClF3NO4 — CID 66969440

IUPAC5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
SMILESCC[C@@H]1C[C@@](O)(C(F)(F)F)[C@H](Nc2cccc3c(=O)occc23)c2ccc(Cl)c(O)c21
InChIInChI=1S/C22H19ClF3NO4/c1-2-11-10-21(30,22(24,25)26)19(14-6-7-15(23)18(28)17(11)14)27-16-5-3-4-13-12(16)8-9-31-20(13)29/h3-9,11,19,27-28,30H,2,10H2,1H3/t11-,19-,21+/m1/s1
InChIKeyAHMUJEDATFSQOL-GGBNCZTISA-N
MW453.84 g/mol
LogP5.50
Rot. Bonds3

About 5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one

5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one (PubChem CID 66969440) has the molecular formula C22H19ClF3NO4 and a molecular weight of 453.84 g/mol. Its IUPAC name is 5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one.

Molecular Properties

Compound Name5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
PubChem CID66969440
Molecular FormulaC22H19ClF3NO4
Molecular Weight453.84 g/mol
Exact Mass453.10
IUPAC Name5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
SMILESCC[C@@H]1C[C@@](O)(C(F)(F)F)[C@H](Nc2cccc3c(=O)occc23)c2ccc(Cl)c(O)c21
InChIInChI=1S/C22H19ClF3NO4/c1-2-11-10-21(30,22(24,25)26)19(14-6-7-15(23)18(28)17(11)14)27-16-5-3-4-13-12(16)8-9-31-20(13)29/h3-9,11,19,27-28,30H,2,10H2,1H3/t11-,19-,21+/m1/s1
InChIKeyAHMUJEDATFSQOL-GGBNCZTISA-N
XLogP5.50
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one?
The IUPAC name of 5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one (CID 66969440) is 5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one.
What is the SMILES notation for 5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one?
The canonical SMILES for 5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one is CC[C@@H]1C[C@@](O)(C(F)(F)F)[C@H](Nc2cccc3c(=O)occc23)c2ccc(Cl)c(O)c21.
What is the InChIKey of 5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one?
The InChIKey is AHMUJEDATFSQOL-GGBNCZTISA-N. The full InChI is InChI=1S/C22H19ClF3NO4/c1-2-11-10-21(30,22(24,25)26)19(14-6-7-15(23)18(28)17(11)14)27-16-5-3-4-13-12(16)8-9-31-20(13)29/h3-9,11,19,27-28,30H,2,10H2,1H3/t11-,19-,21+/m1/s1.
What are the key properties of 5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one?
5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one has a molecular weight of 453.84 g/mol, XLogP of 5.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one is sourced from PubChem (CID 66969440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).