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

C33H51F3N2O4 — CID 159805897

IUPAC1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone
SMILESCCC(CC)CC1(O)CCN(C(=O)Cc2cc(CC(=O)N3CCC(O)(CC(CC)CC)CC3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H51F3N2O4/c1-5-24(6-2)22-31(41)9-13-37(14-10-31)29(39)20-26-17-27(19-28(18-26)33(34,35)36)21-30(40)38-15-11-32(42,12-16-38)23-25(7-3)8-4/h17-19,24-25,41-42H,5-16,20-23H2,1-4H3
InChIKeyNKJSTHNGDKXBSC-UHFFFAOYSA-N
MW596.78 g/mol
LogP6.15
Rot. Bonds12

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

1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 159805897) has the molecular formula C33H51F3N2O4 and a molecular weight of 596.78 g/mol. Its IUPAC name is 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone
PubChem CID159805897
Molecular FormulaC33H51F3N2O4
Molecular Weight596.78 g/mol
Exact Mass596.38
IUPAC Name1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone
SMILESCCC(CC)CC1(O)CCN(C(=O)Cc2cc(CC(=O)N3CCC(O)(CC(CC)CC)CC3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H51F3N2O4/c1-5-24(6-2)22-31(41)9-13-37(14-10-31)29(39)20-26-17-27(19-28(18-26)33(34,35)36)21-30(40)38-15-11-32(42,12-16-38)23-25(7-3)8-4/h17-19,24-25,41-42H,5-16,20-23H2,1-4H3
InChIKeyNKJSTHNGDKXBSC-UHFFFAOYSA-N
XLogP6.15
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 160763782
1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one
CID 158410993
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]ethanone
CID 159412994
4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 155322897
tert-butyl N-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-N-(4-methylsulfonylphenyl)carbamate
CID 159973566
1-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-[3-(4-methylsulfonylbenzoyl)-5-(trifluoromethyl)phenyl]ethanone
CID 158410990
4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 155322859
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-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 159740671
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-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 95613238

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 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) is 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone is CCC(CC)CC1(O)CCN(C(=O)Cc2cc(CC(=O)N3CCC(O)(CC(CC)CC)CC3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NKJSTHNGDKXBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51F3N2O4/c1-5-24(6-2)22-31(41)9-13-37(14-10-31)29(39)20-26-17-27(19-28(18-26)33(34,35)36)21-30(40)38-15-11-32(42,12-16-38)23-25(7-3)8-4/h17-19,24-25,41-42H,5-16,20-23H2,1-4H3.
What are the key properties of 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone?
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 596.78 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159805897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).