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

C23H21ClF4N2O3 — CID 66969669

IUPAC5-[[(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
SMILESCC[C@@H]1C[C@@](O)(C(F)(F)F)[C@@H](Nc2ccc(F)c3[nH]c(=O)ccc23)c2cc(Cl)c(C)c(O)c21
InChIInChI=1S/C23H21ClF4N2O3/c1-3-11-9-22(33,23(26,27)28)21(13-8-14(24)10(2)20(32)18(11)13)29-16-6-5-15(25)19-12(16)4-7-17(31)30-19/h4-8,11,21,29,32-33H,3,9H2,1-2H3,(H,30,31)/t11-,21+,22+/m1/s1
InChIKeyMAKAFXFTDYTWPG-LUFYJRFXSA-N
MW484.88 g/mol
LogP5.68
Rot. Bonds3

About 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

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 (PubChem CID 66969669) has the molecular formula C23H21ClF4N2O3 and a molecular weight of 484.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID66969669
Molecular FormulaC23H21ClF4N2O3
Molecular Weight484.88 g/mol
Exact Mass484.12
IUPAC Name5-[[(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
SMILESCC[C@@H]1C[C@@](O)(C(F)(F)F)[C@@H](Nc2ccc(F)c3[nH]c(=O)ccc23)c2cc(Cl)c(C)c(O)c21
InChIInChI=1S/C23H21ClF4N2O3/c1-3-11-9-22(33,23(26,27)28)21(13-8-14(24)10(2)20(32)18(11)13)29-16-6-5-15(25)19-12(16)4-7-17(31)30-19/h4-8,11,21,29,32-33H,3,9H2,1-2H3,(H,30,31)/t11-,21+,22+/m1/s1
InChIKeyMAKAFXFTDYTWPG-LUFYJRFXSA-N
XLogP5.68
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.88
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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,4S)-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 58973198
8-ethyl-3-fluoro-5-[(8-fluoro-2-oxo-1H-quinolin-5-yl)amino]-1,6-dihydroxy-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile
CID 66969017
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
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
(5S,6R,8R)-3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 58973244
3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 66968823
5-[[(1S,2R,4R)-7-chloro-4-ethyl-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 71168578
5-[[6-chloro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 68681707
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-[[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1C[C@@](O)(C(F)(F)F)[C@@H](Nc2ccc(F)c3[nH]c(=O)ccc23)c2cc(Cl)c(C)c(O)c21.
What is the InChIKey of 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?
The InChIKey is MAKAFXFTDYTWPG-LUFYJRFXSA-N. The full InChI is InChI=1S/C23H21ClF4N2O3/c1-3-11-9-22(33,23(26,27)28)21(13-8-14(24)10(2)20(32)18(11)13)29-16-6-5-15(25)19-12(16)4-7-17(31)30-19/h4-8,11,21,29,32-33H,3,9H2,1-2H3,(H,30,31)/t11-,21+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.88 g/mol, XLogP of 5.68, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66969669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).