4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine

C22H25ClF3NO2 — CID 69345184

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
SMILESCOc1ccc(CCN2CCC(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C22H25ClF3NO2/c1-28-20-6-3-15(13-21(20)29-2)7-10-27-11-8-16(9-12-27)17-4-5-19(23)18(14-17)22(24,25)26/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyWMHIKJLMZVLKHL-UHFFFAOYSA-N
MW427.89 g/mol
LogP5.80
Rot. Bonds6

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine (PubChem CID 69345184) has the molecular formula C22H25ClF3NO2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
PubChem CID69345184
Molecular FormulaC22H25ClF3NO2
Molecular Weight427.89 g/mol
Exact Mass427.15
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
SMILESCOc1ccc(CCN2CCC(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C22H25ClF3NO2/c1-28-20-6-3-15(13-21(20)29-2)7-10-27-11-8-16(9-12-27)17-4-5-19(23)18(14-17)22(24,25)26/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyWMHIKJLMZVLKHL-UHFFFAOYSA-N
XLogP5.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]ethyl]aniline
CID 66996313
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 10158744
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]piperidine
CID 54591726
3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile
CID 94698512
(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
CID 23395638
4-(3-chloro-4-methoxyphenyl)-1-methylpiperidine
CID 156561113
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 2101244
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
8-chloro-4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-1,2,3,4-tetrahydroquinoline
CID 57111695
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 43315157
8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide
CID 16665567

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine (CID 69345184) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine is COc1ccc(CCN2CCC(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1OC.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine?
The InChIKey is WMHIKJLMZVLKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO2/c1-28-20-6-3-15(13-21(20)29-2)7-10-27-11-8-16(9-12-27)17-4-5-19(23)18(14-17)22(24,25)26/h3-6,13-14,16H,7-12H2,1-2H3.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine has a molecular weight of 427.89 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine is sourced from PubChem (CID 69345184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).