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

C21H17ClF3NO4 — CID 68771874

IUPAC5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
SMILESC[C@@H]1C[C@@](O)(C(F)(F)F)C(Nc2cccc3c(=O)occc23)c2ccc(Cl)c(O)c21
InChIInChI=1S/C21H17ClF3NO4/c1-10-9-20(29,21(23,24)25)18(13-5-6-14(22)17(27)16(10)13)26-15-4-2-3-12-11(15)7-8-30-19(12)28/h2-8,10,18,26-27,29H,9H2,1H3/t10-,18?,20+/m1/s1
InChIKeyBNMGGSIMWFVFCR-ILPFTXOBSA-N
MW439.82 g/mol
LogP5.11
Rot. Bonds2

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

5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one (PubChem CID 68771874) has the molecular formula C21H17ClF3NO4 and a molecular weight of 439.82 g/mol. Its IUPAC name is 5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one.

Molecular Properties

Compound Name5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
PubChem CID68771874
Molecular FormulaC21H17ClF3NO4
Molecular Weight439.82 g/mol
Exact Mass439.08
IUPAC Name5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
SMILESC[C@@H]1C[C@@](O)(C(F)(F)F)C(Nc2cccc3c(=O)occc23)c2ccc(Cl)c(O)c21
InChIInChI=1S/C21H17ClF3NO4/c1-10-9-20(29,21(23,24)25)18(13-5-6-14(22)17(27)16(10)13)26-15-4-2-3-12-11(15)7-8-30-19(12)28/h2-8,10,18,26-27,29H,9H2,1H3/t10-,18?,20+/m1/s1
InChIKeyBNMGGSIMWFVFCR-ILPFTXOBSA-N
XLogP5.11
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.82
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one?
The IUPAC name of 5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one (CID 68771874) is 5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one.
What is the SMILES notation for 5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one?
The canonical SMILES for 5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one is C[C@@H]1C[C@@](O)(C(F)(F)F)C(Nc2cccc3c(=O)occc23)c2ccc(Cl)c(O)c21.
What is the InChIKey of 5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one?
The InChIKey is BNMGGSIMWFVFCR-ILPFTXOBSA-N. The full InChI is InChI=1S/C21H17ClF3NO4/c1-10-9-20(29,21(23,24)25)18(13-5-6-14(22)17(27)16(10)13)26-15-4-2-3-12-11(15)7-8-30-19(12)28/h2-8,10,18,26-27,29H,9H2,1H3/t10-,18?,20+/m1/s1.
What are the key properties of 5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one?
5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one has a molecular weight of 439.82 g/mol, XLogP of 5.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one is sourced from PubChem (CID 68771874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).