2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone

C23H21Cl2F6NO2 — CID 22314797

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCO)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H21Cl2F6NO2/c24-18-3-2-15(12-19(18)25)21(5-7-33)4-1-6-32(13-21)20(34)10-14-8-16(22(26,27)28)11-17(9-14)23(29,30)31/h2-3,8-9,11-12,33H,1,4-7,10,13H2
InChIKeyYAHNVHJZKIJAHI-UHFFFAOYSA-N
MW528.32 g/mol
LogP6.52
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone

2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 22314797) has the molecular formula C23H21Cl2F6NO2 and a molecular weight of 528.32 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID22314797
Molecular FormulaC23H21Cl2F6NO2
Molecular Weight528.32 g/mol
Exact Mass527.09
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCO)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H21Cl2F6NO2/c24-18-3-2-15(12-19(18)25)21(5-7-33)4-1-6-32(13-21)20(34)10-14-8-16(22(26,27)28)11-17(9-14)23(29,30)31/h2-3,8-9,11-12,33H,1,4-7,10,13H2
InChIKeyYAHNVHJZKIJAHI-UHFFFAOYSA-N
XLogP6.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.32
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 4-cyclohexyl-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carboxylate
CID 172434809
Ethyl 1-[2-(3,4-dichlorophenyl)acetyl]-4-phenylpiperidine-4-carboxylate
CID 172438691
{1-[4-(4-Chlorophenyl)butanoyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 42240494
[1-[4-(4-Chlorophenyl)butanoyl]-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol
CID 45189641
2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde
CID 10884262
2-[1-[2-[3,5-Bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl 4-chlorobenzenesulfonate
CID 11456769
2-[1-[2-[3,5-Bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl benzenesulfonate
CID 11468009
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 15886676
2-[3-(3,4-Dichloro-phenyl)-1-(3,5-bis-(trifluoromethyl)-benzoyl)-pyrrolidin-3-yl]-ethanol
CID 18333361
2-[4-{[3,5-Bis(trifluoromethyl)phenyl]acetyl}-2-(3,4-dichlorophenyl)morpholin-2-yl]ethanol
CID 18677205
N-[[3,5-bis-(trifluoromethyl)phenyl]methyl]-3,4-dichloro-beta-(2-hydroxyethyl)-N-methyl-benzenepropanamide
CID 19029400
2-[1-[2-[3,5-Bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970079

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone (CID 22314797) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC(CCO)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is YAHNVHJZKIJAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F6NO2/c24-18-3-2-15(12-19(18)25)21(5-7-33)4-1-6-32(13-21)20(34)10-14-8-16(22(26,27)28)11-17(9-14)23(29,30)31/h2-3,8-9,11-12,33H,1,4-7,10,13H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 528.32 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 22314797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).