4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide

C25H30F4N2O3 — CID 91826297

IUPAC4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cccc(Oc3cc(F)cc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C25H30F4N2O3/c1-3-17(4-2)16-24(33)8-10-31(11-9-24)23(32)30-20-6-5-7-21(15-20)34-22-13-18(25(27,28)29)12-19(26)14-22/h5-7,12-15,17,33H,3-4,8-11,16H2,1-2H3,(H,30,32)
InChIKeyJYUZIAXLZMPCJX-UHFFFAOYSA-N
MW482.52 g/mol
LogP6.82
Rot. Bonds7

About 4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide

4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 91826297) has the molecular formula C25H30F4N2O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
PubChem CID91826297
Molecular FormulaC25H30F4N2O3
Molecular Weight482.52 g/mol
Exact Mass482.22
IUPAC Name4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cccc(Oc3cc(F)cc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C25H30F4N2O3/c1-3-17(4-2)16-24(33)8-10-31(11-9-24)23(32)30-20-6-5-7-21(15-20)34-22-13-18(25(27,28)29)12-19(26)14-22/h5-7,12-15,17,33H,3-4,8-11,16H2,1-2H3,(H,30,32)
InChIKeyJYUZIAXLZMPCJX-UHFFFAOYSA-N
XLogP6.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-ethylbutyl)-4-hydroxy-N-[3-(2-methoxyphenoxy)phenyl]piperidine-1-carboxamide
CID 23071884
4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 155322897
N-[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155322993
N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
CID 118728426
4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 155322859
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone
CID 159412994
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 160763782
N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155783006
4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
CID 127027731
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone
CID 159805897
methyl 3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoate
CID 90309253
N-(3-fluorophenyl)-4-hydroxy-4-pentylpiperidine-1-carboxamide
CID 23071817

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of 4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide (CID 91826297) is 4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for 4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for 4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide is CCC(CC)CC1(O)CCN(C(=O)Nc2cccc(Oc3cc(F)cc(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of 4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is JYUZIAXLZMPCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N2O3/c1-3-17(4-2)16-24(33)8-10-31(11-9-24)23(32)30-20-6-5-7-21(15-20)34-22-13-18(25(27,28)29)12-19(26)14-22/h5-7,12-15,17,33H,3-4,8-11,16H2,1-2H3,(H,30,32).
What are the key properties of 4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide?
4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 91826297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).