1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid

C20H27F4NO4 — CID 141092116

IUPAC1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C20H27F4NO4/c1-18(2,15-10-14(21)4-5-16(15)29-3)11-19(28,20(22,23)24)12-25-8-6-13(7-9-25)17(26)27/h4-5,10,13,28H,6-9,11-12H2,1-3H3,(H,26,27)
InChIKeyZNYNEXAGLCCEJM-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.59
Rot. Bonds7

About 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid

1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid (PubChem CID 141092116) has the molecular formula C20H27F4NO4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid
PubChem CID141092116
Molecular FormulaC20H27F4NO4
Molecular Weight421.43 g/mol
Exact Mass421.19
IUPAC Name1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C20H27F4NO4/c1-18(2,15-10-14(21)4-5-16(15)29-3)11-19(28,20(22,23)24)12-25-8-6-13(7-9-25)17(26)27/h4-5,10,13,28H,6-9,11-12H2,1-3H3,(H,26,27)
InChIKeyZNYNEXAGLCCEJM-UHFFFAOYSA-N
XLogP3.59
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol
CID 10454812
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
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
CID 10151117
2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde
CID 87676061
(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 69415325
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-(pyrrolo[3,2-b]pyridin-1-ylmethyl)pentan-2-ol
CID 11384310
2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238296
5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 22398593
5-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-one
CID 142814279
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol
CID 66688435

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid (CID 141092116) is 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid is COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(C(=O)O)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid?
The InChIKey is ZNYNEXAGLCCEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4NO4/c1-18(2,15-10-14(21)4-5-16(15)29-3)11-19(28,20(22,23)24)12-25-8-6-13(7-9-25)17(26)27/h4-5,10,13,28H,6-9,11-12H2,1-3H3,(H,26,27).
What are the key properties of 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid?
1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 141092116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).