[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone

C21H20ClF4NO3 — CID 138473864

IUPAC[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(OCCOC(F)(F)F)c(Cl)c1)N1CCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C21H20ClF4NO3/c22-18-12-15(5-8-19(18)29-10-11-30-21(24,25)26)20(28)27-9-1-2-16(13-27)14-3-6-17(23)7-4-14/h3-8,12,16H,1-2,9-11,13H2
InChIKeyNZEKZDSTRXTMEP-UHFFFAOYSA-N
MW445.84 g/mol
LogP5.41
Rot. Bonds6

About [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone

[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone (PubChem CID 138473864) has the molecular formula C21H20ClF4NO3 and a molecular weight of 445.84 g/mol. Its IUPAC name is [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone
PubChem CID138473864
Molecular FormulaC21H20ClF4NO3
Molecular Weight445.84 g/mol
Exact Mass445.11
IUPAC Name[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(OCCOC(F)(F)F)c(Cl)c1)N1CCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C21H20ClF4NO3/c22-18-12-15(5-8-19(18)29-10-11-30-21(24,25)26)20(28)27-9-1-2-16(13-27)14-3-6-17(23)7-4-14/h3-8,12,16H,1-2,9-11,13H2
InChIKeyNZEKZDSTRXTMEP-UHFFFAOYSA-N
XLogP5.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.84
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 121387486
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(7,7-difluoro-6-pyridin-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
CID 87055683
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone
CID 121387622
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 121146311
(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99876631
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99873270

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone?
The IUPAC name of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone (CID 138473864) is [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone is O=C(c1ccc(OCCOC(F)(F)F)c(Cl)c1)N1CCCC(c2ccc(F)cc2)C1.
What is the InChIKey of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone?
The InChIKey is NZEKZDSTRXTMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4NO3/c22-18-12-15(5-8-19(18)29-10-11-30-21(24,25)26)20(28)27-9-1-2-16(13-27)14-3-6-17(23)7-4-14/h3-8,12,16H,1-2,9-11,13H2.
What are the key properties of [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone?
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone has a molecular weight of 445.84 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[3-(4-fluorophenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 138473864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).