1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone

C21H30F3NO3 — CID 160763782

IUPAC1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone
SMILESCCC(CC)CC1(O)CCN(C(=O)Cc2cc(OC)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H30F3NO3/c1-4-15(5-2)14-20(27)6-8-25(9-7-20)19(26)12-16-10-17(21(22,23)24)13-18(11-16)28-3/h10-11,13,15,27H,4-9,12,14H2,1-3H3
InChIKeyYORCVWVFSQMOJM-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.44
Rot. Bonds7

About 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone

1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 160763782) has the molecular formula C21H30F3NO3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone
PubChem CID160763782
Molecular FormulaC21H30F3NO3
Molecular Weight401.47 g/mol
Exact Mass401.22
IUPAC Name1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone
SMILESCCC(CC)CC1(O)CCN(C(=O)Cc2cc(OC)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H30F3NO3/c1-4-15(5-2)14-20(27)6-8-25(9-7-20)19(26)12-16-10-17(21(22,23)24)13-18(11-16)28-3/h10-11,13,15,27H,4-9,12,14H2,1-3H3
InChIKeyYORCVWVFSQMOJM-UHFFFAOYSA-N
XLogP4.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone
CID 159412994
1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one
CID 158410993
tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate
CID 159973566
4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 155322897
1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone
CID 158410990
1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 159740671
1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one;1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylphenoxy)-5-(trifluoromethyl)phenyl]ethanone;1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one;1-[4-[3-[2-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one;1-[4-[3-(2-morpholin-4-yl-2-oxoethyl)-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one;1-[2-[3-(4-propanoylphenoxy)-5-(trifluoromethyl)phenyl]acetyl]piperidin-4-one
CID 159382070
ethyl 2-[3-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 134633121
4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 91826297
1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 158396163
1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 60591755

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone (CID 160763782) is 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone is CCC(CC)CC1(O)CCN(C(=O)Cc2cc(OC)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is YORCVWVFSQMOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO3/c1-4-15(5-2)14-20(27)6-8-25(9-7-20)19(26)12-16-10-17(21(22,23)24)13-18(11-16)28-3/h10-11,13,15,27H,4-9,12,14H2,1-3H3.
What are the key properties of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone?
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 401.47 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 160763782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).