1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one

C30H36F3NO4 — CID 158410993

IUPAC1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(=O)c2cc(CC(=O)N3CCC(O)(CC(CC)CC)CC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H36F3NO4/c1-4-20(5-2)19-29(38)11-13-34(14-12-29)27(36)17-21-15-24(18-25(16-21)30(31,32)33)28(37)23-9-7-22(8-10-23)26(35)6-3/h7-10,15-16,18,20,38H,4-6,11-14,17,19H2,1-3H3
InChIKeyPUFDIMLHAFVPLC-UHFFFAOYSA-N
MW531.62 g/mol
LogP6.25
Rot. Bonds10

About 1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one

1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one (PubChem CID 158410993) has the molecular formula C30H36F3NO4 and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one
PubChem CID158410993
Molecular FormulaC30H36F3NO4
Molecular Weight531.62 g/mol
Exact Mass531.26
IUPAC Name1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(=O)c2cc(CC(=O)N3CCC(O)(CC(CC)CC)CC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H36F3NO4/c1-4-20(5-2)19-29(38)11-13-34(14-12-29)27(36)17-21-15-24(18-25(16-21)30(31,32)33)28(37)23-9-7-22(8-10-23)26(35)6-3/h7-10,15-16,18,20,38H,4-6,11-14,17,19H2,1-3H3
InChIKeyPUFDIMLHAFVPLC-UHFFFAOYSA-N
XLogP6.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 160763782
1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone
CID 158410990
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone
CID 159412994
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
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
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
4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 155322859
2-[3-(4-acetylphenoxy)-5-(trifluoromethyl)phenyl]-1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]ethanone;1-[4-[3-[2-[3-hydroxy-3-(2-methylpropyl)azetidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one;4-[3-[2-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N,N-dimethylbenzamide;1-[6-[3-[2-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-3-pyridinyl]propan-1-one;1-[4-[3-[2-[3-hydroxy-3-(2-methylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one;1-[4-[3-[2-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 161195824
4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 91826297

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one (CID 158410993) is 1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one is CCC(=O)c1ccc(C(=O)c2cc(CC(=O)N3CCC(O)(CC(CC)CC)CC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one?
The InChIKey is PUFDIMLHAFVPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3NO4/c1-4-20(5-2)19-29(38)11-13-34(14-12-29)27(36)17-21-15-24(18-25(16-21)30(31,32)33)28(37)23-9-7-22(8-10-23)26(35)6-3/h7-10,15-16,18,20,38H,4-6,11-14,17,19H2,1-3H3.
What are the key properties of 1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one?
1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one has a molecular weight of 531.62 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one is sourced from PubChem (CID 158410993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).