2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one

C22H22F4N2O3 — CID 159466019

IUPAC2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one
SMILESCC(C)(CC(O)(CNn1ccc2ccccc2c1=O)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C22H22F4N2O3/c1-20(2,17-11-15(23)7-8-18(17)29)12-21(31,22(24,25)26)13-27-28-10-9-14-5-3-4-6-16(14)19(28)30/h3-11,27,29,31H,12-13H2,1-2H3
InChIKeyAAFDWYFDKIMQLB-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.05
Rot. Bonds6

About 2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one

2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one (PubChem CID 159466019) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one.

Molecular Properties

Compound Name2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one
PubChem CID159466019
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one
SMILESCC(C)(CC(O)(CNn1ccc2ccccc2c1=O)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C22H22F4N2O3/c1-20(2,17-11-15(23)7-8-18(17)29)12-21(31,22(24,25)26)13-27-28-10-9-14-5-3-4-6-16(14)19(28)30/h3-11,27,29,31H,12-13H2,1-2H3
InChIKeyAAFDWYFDKIMQLB-UHFFFAOYSA-N
XLogP4.05
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzyl-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl)-4-fluorophenol
CID 58959924
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol
CID 142776821
2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol
CID 10173613
2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-N,N-dimethyl-1H-indole-6-carboxamide
CID 87313441
4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[4,5-b]pyridin-7-one
CID 11654541
4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-(trifluoromethyl)pentanamide
CID 10005553
4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol
CID 58959967
N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide
CID 87313305
4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide;5-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-3H-2-benzofuran-1-one
CID 161081544
5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol
CID 22398563
4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile
CID 58960010
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one?
The IUPAC name of 2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one (CID 159466019) is 2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one.
What is the SMILES notation for 2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one?
The canonical SMILES for 2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one is CC(C)(CC(O)(CNn1ccc2ccccc2c1=O)C(F)(F)F)c1cc(F)ccc1O.
What is the InChIKey of 2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one?
The InChIKey is AAFDWYFDKIMQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c1-20(2,17-11-15(23)7-8-18(17)29)12-21(31,22(24,25)26)13-27-28-10-9-14-5-3-4-6-16(14)19(28)30/h3-11,27,29,31H,12-13H2,1-2H3.
What are the key properties of 2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one?
2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one has a molecular weight of 438.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one is sourced from PubChem (CID 159466019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).