5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one

C22H19ClF4N2O3 — CID 58973193

IUPAC5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
SMILESCCC1CC(O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2cc(Cl)c(F)c(O)c21
InChIInChI=1S/C22H19ClF4N2O3/c1-2-10-9-21(32,22(25,26)27)20(12-8-13(23)18(24)19(31)17(10)12)29-15-5-3-4-14-11(15)6-7-16(30)28-14/h3-8,10,20,29,31-32H,2,9H2,1H3,(H,28,30)/t10?,20-,21?/m0/s1
InChIKeyNIAHZMNNYALWJD-XILACHHASA-N
MW470.85 g/mol
LogP5.37
Rot. Bonds3

About 5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one

5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one (PubChem CID 58973193) has the molecular formula C22H19ClF4N2O3 and a molecular weight of 470.85 g/mol. Its IUPAC name is 5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
PubChem CID58973193
Molecular FormulaC22H19ClF4N2O3
Molecular Weight470.85 g/mol
Exact Mass470.10
IUPAC Name5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
SMILESCCC1CC(O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2cc(Cl)c(F)c(O)c21
InChIInChI=1S/C22H19ClF4N2O3/c1-2-10-9-21(32,22(25,26)27)20(12-8-13(23)18(24)19(31)17(10)12)29-15-5-3-4-14-11(15)6-7-16(30)28-14/h3-8,10,20,29,31-32H,2,9H2,1H3,(H,28,30)/t10?,20-,21?/m0/s1
InChIKeyNIAHZMNNYALWJD-XILACHHASA-N
XLogP5.37
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.85
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one with MolForge

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Related Compounds

5-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973200
5-[[(2R,4R)-7-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 143538093
5-[[7-chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 87093104
5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-7-propan-2-yl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973209
5-[[(1R,2S,4S)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 66969350
5-[[(1R,2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 66969076
5-[[(2R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 143538016
5-[[(1S,2S,4R)-7-chloro-4-ethyl-2,5-dihydroxy-6-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 66969669
5-[[(1S,2R,4S)-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-7-fluoro-1H-quinolin-2-one
CID 58973278
5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 66969485
5-[[(1S,2R,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-7-fluoro-1H-quinolin-2-one
CID 24781596
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one (CID 58973193) is 5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one is CCC1CC(O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2cc(Cl)c(F)c(O)c21.
What is the InChIKey of 5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
The InChIKey is NIAHZMNNYALWJD-XILACHHASA-N. The full InChI is InChI=1S/C22H19ClF4N2O3/c1-2-10-9-21(32,22(25,26)27)20(12-8-13(23)18(24)19(31)17(10)12)29-15-5-3-4-14-11(15)6-7-16(30)28-14/h3-8,10,20,29,31-32H,2,9H2,1H3,(H,28,30)/t10?,20-,21?/m0/s1.
What are the key properties of 5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one?
5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one has a molecular weight of 470.85 g/mol, XLogP of 5.37, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-7-chloro-4-ethyl-6-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 58973193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).