5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one

C22H20F4N2O3 — CID 68774326

IUPAC5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one
SMILESCOc1c(F)cccc1[C@H](C)C[C@@](O)(/C=N/c1cccc2[nH]c(=O)ccc12)C(F)(F)F
InChIInChI=1S/C22H20F4N2O3/c1-13(14-5-3-6-16(23)20(14)31-2)11-21(30,22(24,25)26)12-27-17-7-4-8-18-15(17)9-10-19(29)28-18/h3-10,12-13,30H,11H2,1-2H3,(H,28,29)/b27-12+/t13-,21-/m1/s1
InChIKeyCNNGTLLVSMKHCG-UEBXJQTLSA-N
MW436.41 g/mol
LogP4.87
Rot. Bonds6

About 5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one

5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one (PubChem CID 68774326) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is 5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one
PubChem CID68774326
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one
SMILESCOc1c(F)cccc1[C@H](C)C[C@@](O)(/C=N/c1cccc2[nH]c(=O)ccc12)C(F)(F)F
InChIInChI=1S/C22H20F4N2O3/c1-13(14-5-3-6-16(23)20(14)31-2)11-21(30,22(24,25)26)12-27-17-7-4-8-18-15(17)9-10-19(29)28-18/h3-10,12-13,30H,11H2,1-2H3,(H,28,29)/b27-12+/t13-,21-/m1/s1
InChIKeyCNNGTLLVSMKHCG-UEBXJQTLSA-N
XLogP4.87
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-2-methylphthalazin-1-one
CID 68775859
2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol
CID 87568015
5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one
CID 66969109
(2R,4R)-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)-2-[(7-fluoro-2-methylquinolin-5-yl)iminomethyl]hexan-2-ol
CID 66969271
5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one
CID 66969673
2-(3-fluoro-2-methoxyphenyl)propan-1-amine;hydrobromide
CID 117414447
4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol
CID 66969369
5-[[1-(2-fluoro-4-methoxyphenyl)-2-methyl-2-(trifluoromethyl)hexyl]amino]-1H-quinolin-2-one
CID 71011781
5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide
CID 69203799
2-amino-2-(3-fluoro-2-methoxyphenyl)acetic acid;hydrobromide
CID 117449300
2-(3-fluoro-2-methoxyphenyl)propan-2-ol;hydrobromide
CID 84711385
5-[[2-hydroxy-4-phenyl-2-(trifluoromethyl)hept-4-enyl]amino]-1H-quinolin-2-one
CID 91480186

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one?
The IUPAC name of 5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one (CID 68774326) is 5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one?
The canonical SMILES for 5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one is COc1c(F)cccc1[C@H](C)C[C@@](O)(/C=N/c1cccc2[nH]c(=O)ccc12)C(F)(F)F.
What is the InChIKey of 5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one?
The InChIKey is CNNGTLLVSMKHCG-UEBXJQTLSA-N. The full InChI is InChI=1S/C22H20F4N2O3/c1-13(14-5-3-6-16(23)20(14)31-2)11-21(30,22(24,25)26)12-27-17-7-4-8-18-15(17)9-10-19(29)28-18/h3-10,12-13,30H,11H2,1-2H3,(H,28,29)/b27-12+/t13-,21-/m1/s1.
What are the key properties of 5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one?
5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one has a molecular weight of 436.41 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one is sourced from PubChem (CID 68774326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).