4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol

C27H27F4N3O3 — CID 11992619

IUPAC4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol
SMILESCc1cc(NCC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c2cnn(-c3cccc(O)c3)c2c1
InChIInChI=1S/C27H27F4N3O3/c1-16-9-22(20-13-33-34(23(20)10-16)18-5-4-6-19(35)12-18)32-15-26(37,27(29,30)31)14-25(2,3)21-11-17(28)7-8-24(21)36/h4-13,32,35-37H,14-15H2,1-3H3
InChIKeySLTKFYBLMBAOFC-UHFFFAOYSA-N
MW517.52 g/mol
LogP5.96
Rot. Bonds7

About 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol

4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol (PubChem CID 11992619) has the molecular formula C27H27F4N3O3 and a molecular weight of 517.52 g/mol. Its IUPAC name is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol
PubChem CID11992619
Molecular FormulaC27H27F4N3O3
Molecular Weight517.52 g/mol
Exact Mass517.20
IUPAC Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol
SMILESCc1cc(NCC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c2cnn(-c3cccc(O)c3)c2c1
InChIInChI=1S/C27H27F4N3O3/c1-16-9-22(20-13-33-34(23(20)10-16)18-5-4-6-19(35)12-18)32-15-26(37,27(29,30)31)14-25(2,3)21-11-17(28)7-8-24(21)36/h4-13,32,35-37H,14-15H2,1-3H3
InChIKeySLTKFYBLMBAOFC-UHFFFAOYSA-N
XLogP5.96
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-(5-(4,4-Dimethylcyclohex-1-en-1-yl)-2H-indazol-2-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163233938
5-(5-(4,4-dimethylcyclohex-1-en-1-yl)-1H-indazol-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163234073
5-(5-(4,4-Dimethylcyclohex-1-en-1-yl)-6-fluoro-1H-indazol-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163234206
5-(5-(4-(Difluoromethyl)phenyl)-1H-indazol-1-yl)-2-fluorophenol
CID 163234352
2-Fluoro-5-(5-(p-tolyl)-1H-indazol-1-yl)phenol
CID 163234372
4-(1-(4-Fluoro-3-hydroxyphenyl)-1H-indazol-5-yl)-2-methylphenol
CID 170685688
(+)-6-Fluoro-1-[(1H-indazol-4-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene-2,5-diol
CID 11165738
3-fluoro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 11211997
1,1,1-Trifluoro-4-[5-fluoro-2-(methyloxy)phenyl]-2-({[1-(2-fluorophenyl)-6-methyl-1H-indazol-4-yl]amino}methyl)-4-methyl-2-pentanol
CID 11849111
8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 11955570
1,1,1-Trifluoro-4-[5-fluoro-2-(methyloxy)phenyl]-2-({[1-(4-fluorophenyl)-6-methyl-1H-indazol-4-yl]amino}methyl)-4-methyl-2-pentanol
CID 11992433
1,1,1-Trifluoro-4-[5-fluoro-2-(methyloxy)phenyl]-4-methyl-2-{[(6-methyl-1-phenyl-1h-indazol-4-yl)amino]methyl}-2-pentanol
CID 11992519

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol (CID 11992619) is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol is Cc1cc(NCC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c2cnn(-c3cccc(O)c3)c2c1.
What is the InChIKey of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol?
The InChIKey is SLTKFYBLMBAOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O3/c1-16-9-22(20-13-33-34(23(20)10-16)18-5-4-6-19(35)12-18)32-15-26(37,27(29,30)31)14-25(2,3)21-11-17(28)7-8-24(21)36/h4-13,32,35-37H,14-15H2,1-3H3.
What are the key properties of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol?
4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol has a molecular weight of 517.52 g/mol, XLogP of 5.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-4-[[[1-(3-hydroxyphenyl)-6-methylindazol-4-yl]amino]methyl]-2-methylpentan-2-yl]phenol is sourced from PubChem (CID 11992619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).