3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide

C21H23F4NO3 — CID 58959937

IUPAC3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C(N)=O)c1)C(F)(F)F
InChIInChI=1S/C21H23F4NO3/c1-19(2,16-10-15(22)7-8-17(16)29-3)12-20(28,21(23,24)25)11-13-5-4-6-14(9-13)18(26)27/h4-10,28H,11-12H2,1-3H3,(H2,26,27)
InChIKeyYXJNHCGPVJUEOM-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.14
Rot. Bonds7

About 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide

3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide (PubChem CID 58959937) has the molecular formula C21H23F4NO3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide.

Molecular Properties

Compound Name3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide
PubChem CID58959937
Molecular FormulaC21H23F4NO3
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC Name3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C(N)=O)c1)C(F)(F)F
InChIInChI=1S/C21H23F4NO3/c1-19(2,16-10-15(22)7-8-17(16)29-3)12-20(28,21(23,24)25)11-13-5-4-6-14(9-13)18(26)27/h4-10,28H,11-12H2,1-3H3,(H2,26,27)
InChIKeyYXJNHCGPVJUEOM-UHFFFAOYSA-N
XLogP4.14
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyridin-3-ylmethyl)pentan-2-ol
CID 10150368
2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238296
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
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-[(6-fluoro-2-pyridinyl)methyl]-4-methylpentan-2-ol
CID 10309505
2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10216465
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
CID 10151117
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(1-methylindol-2-yl)methyl]pentan-2-ol
CID 10238042
1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one
CID 58959952
carbamoyl 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 91389163
5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 22398593

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide?
The IUPAC name of 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide (CID 58959937) is 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide.
What is the SMILES notation for 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide?
The canonical SMILES for 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C(N)=O)c1)C(F)(F)F.
What is the InChIKey of 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide?
The InChIKey is YXJNHCGPVJUEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4NO3/c1-19(2,16-10-15(22)7-8-17(16)29-3)12-20(28,21(23,24)25)11-13-5-4-6-14(9-13)18(26)27/h4-10,28H,11-12H2,1-3H3,(H2,26,27).
What are the key properties of 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide?
3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide has a molecular weight of 413.41 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide is sourced from PubChem (CID 58959937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).