(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid

C39H47F8NO7 — CID 159888226

IUPAC(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(CC(=O)O)C(F)(F)F.Cc1ccc(F)cc1C(C)(C)C[C@@](O)(CC(=O)O)C(F)(F)F.N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/2C15H18F4O3.C9H11NO/c2*1-9-4-5-10(16)6-11(9)13(2,3)8-14(22,7-12(20)21)15(17,18)19;10-9-7-4-2-1-3-6(7)5-8(9)11/h2*4-6,22H,7-8H2,1-3H3,(H,20,21);1-4,8-9,11H,5,10H2/t14-;;8-,9+/m0.0/s1
InChIKeyNUKICGMXUYFYMW-QJZMHRFCSA-N
MW793.79 g/mol
LogP7.74
Rot. Bonds10

About (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid

(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid (PubChem CID 159888226) has the molecular formula C39H47F8NO7 and a molecular weight of 793.79 g/mol. Its IUPAC name is (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
PubChem CID159888226
Molecular FormulaC39H47F8NO7
Molecular Weight793.79 g/mol
Exact Mass793.32
IUPAC Name(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(CC(=O)O)C(F)(F)F.Cc1ccc(F)cc1C(C)(C)C[C@@](O)(CC(=O)O)C(F)(F)F.N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/2C15H18F4O3.C9H11NO/c2*1-9-4-5-10(16)6-11(9)13(2,3)8-14(22,7-12(20)21)15(17,18)19;10-9-7-4-2-1-3-6(7)5-8(9)11/h2*4-6,22H,7-8H2,1-3H3,(H,20,21);1-4,8-9,11H,5,10H2/t14-;;8-,9+/m0.0/s1
InChIKeyNUKICGMXUYFYMW-QJZMHRFCSA-N
XLogP7.74
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.79
LogP ≤ 57.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
CID 58509551
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol
CID 71146377
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2,4-dimethylpentan-2-ol
CID 91089694
(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-ol;hydrochloride
CID 122360167
2-(4-benzyl-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl)-4-fluorophenol
CID 58959924
(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol
CID 143024750
4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid
CID 11379410
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol
CID 67132213
(2R)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 67132211
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol
CID 142776821
(3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
CID 68828116
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The IUPAC name of (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid (CID 159888226) is (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The canonical SMILES for (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid is Cc1ccc(F)cc1C(C)(C)CC(O)(CC(=O)O)C(F)(F)F.Cc1ccc(F)cc1C(C)(C)C[C@@](O)(CC(=O)O)C(F)(F)F.N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The InChIKey is NUKICGMXUYFYMW-QJZMHRFCSA-N. The full InChI is InChI=1S/2C15H18F4O3.C9H11NO/c2*1-9-4-5-10(16)6-11(9)13(2,3)8-14(22,7-12(20)21)15(17,18)19;10-9-7-4-2-1-3-6(7)5-8(9)11/h2*4-6,22H,7-8H2,1-3H3,(H,20,21);1-4,8-9,11H,5,10H2/t14-;;8-,9+/m0.0/s1.
What are the key properties of (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid has a molecular weight of 793.79 g/mol, XLogP of 7.74, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 159888226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).