4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile

C21H22F4N2O2 — CID 174575561

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile
SMILESCCC(C)(CC(O)(Cc1ccnc(C#N)c1)C(F)(F)F)c1cc(F)ccc1OC
InChIInChI=1S/C21H22F4N2O2/c1-4-19(2,17-10-15(22)5-6-18(17)29-3)13-20(28,21(23,24)25)11-14-7-8-27-16(9-14)12-26/h5-10,28H,4,11,13H2,1-3H3
InChIKeyAFAOIPSKSNXDQQ-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.69
Rot. Bonds7

About 4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile

4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile (PubChem CID 174575561) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile
PubChem CID174575561
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile
SMILESCCC(C)(CC(O)(Cc1ccnc(C#N)c1)C(F)(F)F)c1cc(F)ccc1OC
InChIInChI=1S/C21H22F4N2O2/c1-4-19(2,17-10-15(22)5-6-18(17)29-3)13-20(28,21(23,24)25)11-14-7-8-27-16(9-14)12-26/h5-10,28H,4,11,13H2,1-3H3
InChIKeyAFAOIPSKSNXDQQ-UHFFFAOYSA-N
XLogP4.69
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
CID 10287444
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol
CID 142813262
2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238296
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyridin-3-ylmethyl)pentan-2-ol
CID 10150368
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pyrrolo[3,2-b]pyridin-1-ylhexan-2-ol
CID 68744167
2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10216465
3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide
CID 58959937
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
CID 10151117
(2S)-2-(5-fluoro-2-methoxyphenyl)butan-2-ol
CID 97294141
4-[[5-fluoro-2-(1-hydroxyethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63882157
1-(3,4-dichlorophenyl)-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethylpentan-2-ol
CID 10150550
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(6-fluoro-2-pyridinyl)methyl]-4-methylpentan-2-ol
CID 10309505

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile (CID 174575561) is 4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile is CCC(C)(CC(O)(Cc1ccnc(C#N)c1)C(F)(F)F)c1cc(F)ccc1OC.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile?
The InChIKey is AFAOIPSKSNXDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-4-19(2,17-10-15(22)5-6-18(17)29-3)13-20(28,21(23,24)25)11-14-7-8-27-16(9-14)12-26/h5-10,28H,4,11,13H2,1-3H3.
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile?
4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile has a molecular weight of 410.41 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]pyridine-2-carbonitrile is sourced from PubChem (CID 174575561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).