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

C21H17ClF4N2O3 — CID 24781596

IUPAC5-[[(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
SMILESC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cc(F)cc3[nH]c(=O)ccc23)c2ccc(Cl)c(O)c21
InChIInChI=1S/C21H17ClF4N2O3/c1-9-8-20(31,21(24,25)26)19(12-2-4-13(22)18(30)17(9)12)28-15-7-10(23)6-14-11(15)3-5-16(29)27-14/h2-7,9,19,28,30-31H,8H2,1H3,(H,27,29)/t9-,19+,20-/m1/s1
InChIKeyJUDALRKZVKWZNP-CGJGAWMVSA-N
MW456.82 g/mol
LogP4.98
Rot. Bonds2

About 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

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 (PubChem CID 24781596) has the molecular formula C21H17ClF4N2O3 and a molecular weight of 456.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID24781596
Molecular FormulaC21H17ClF4N2O3
Molecular Weight456.82 g/mol
Exact Mass456.09
IUPAC Name5-[[(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
SMILESC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cc(F)cc3[nH]c(=O)ccc23)c2ccc(Cl)c(O)c21
InChIInChI=1S/C21H17ClF4N2O3/c1-9-8-20(31,21(24,25)26)19(12-2-4-13(22)18(30)17(9)12)28-15-7-10(23)6-14-11(15)3-5-16(29)27-14/h2-7,9,19,28,30-31H,8H2,1H3,(H,27,29)/t9-,19+,20-/m1/s1
InChIKeyJUDALRKZVKWZNP-CGJGAWMVSA-N
XLogP4.98
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.82
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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,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)-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-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
CID 68771874
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)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973200
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
(5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 66969039
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cc(F)cc3[nH]c(=O)ccc23)c2ccc(Cl)c(O)c21.
What is the InChIKey of 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?
The InChIKey is JUDALRKZVKWZNP-CGJGAWMVSA-N. The full InChI is InChI=1S/C21H17ClF4N2O3/c1-9-8-20(31,21(24,25)26)19(12-2-4-13(22)18(30)17(9)12)28-15-7-10(23)6-14-11(15)3-5-16(29)27-14/h2-7,9,19,28,30-31H,8H2,1H3,(H,27,29)/t9-,19+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.82 g/mol, XLogP of 4.98, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24781596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).