4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one

C24H24F4N2O3 — CID 172830004

IUPAC4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one
SMILESCC(C)(CC(O)(CNc1cc(=O)[nH]c2ccccc12)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIInChI=1S/C24H24F4N2O3/c1-22(2,17-10-15(25)9-14-7-8-33-21(14)17)12-23(32,24(26,27)28)13-29-19-11-20(31)30-18-6-4-3-5-16(18)19/h3-6,9-11,32H,7-8,12-13H2,1-2H3,(H2,29,30,31)
InChIKeyVJRCGWYNUITCTM-UHFFFAOYSA-N
MW464.46 g/mol
LogP4.68
Rot. Bonds6

About 4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one

4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one (PubChem CID 172830004) has the molecular formula C24H24F4N2O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is 4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one
PubChem CID172830004
Molecular FormulaC24H24F4N2O3
Molecular Weight464.46 g/mol
Exact Mass464.17
IUPAC Name4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one
SMILESCC(C)(CC(O)(CNc1cc(=O)[nH]c2ccccc12)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIInChI=1S/C24H24F4N2O3/c1-22(2,17-10-15(25)9-14-7-8-33-21(14)17)12-23(32,24(26,27)28)13-29-19-11-20(31)30-18-6-4-3-5-16(18)19/h3-6,9-11,32H,7-8,12-13H2,1-2H3,(H2,29,30,31)
InChIKeyVJRCGWYNUITCTM-UHFFFAOYSA-N
XLogP4.68
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol;(2S)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol
CID 157092552
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol
CID 90760202
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol
CID 11525858
(2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol
CID 89272452
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol
CID 143725153
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(hydroxysulfinothioylmethyl)-4-methylpentan-2-ol
CID 143675348
4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
CID 66726115
(3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol
CID 58298394
2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol
CID 45275252
4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-2-(trifluoromethyl)pentan-1-ol
CID 71098804
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol
CID 141149059
(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol
CID 66648438

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one?
The IUPAC name of 4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one (CID 172830004) is 4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one?
The canonical SMILES for 4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one is CC(C)(CC(O)(CNc1cc(=O)[nH]c2ccccc12)C(F)(F)F)c1cc(F)cc2c1OCC2.
What is the InChIKey of 4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one?
The InChIKey is VJRCGWYNUITCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N2O3/c1-22(2,17-10-15(25)9-14-7-8-33-21(14)17)12-23(32,24(26,27)28)13-29-19-11-20(31)30-18-6-4-3-5-16(18)19/h3-6,9-11,32H,7-8,12-13H2,1-2H3,(H2,29,30,31).
What are the key properties of 4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one?
4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one has a molecular weight of 464.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 172830004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).