(3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone

C20H18Cl2F3NO2 — CID 46028955

IUPAC(3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCCC(OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H18Cl2F3NO2/c21-17-7-6-14(10-18(17)22)19(27)26-8-2-5-16(11-26)28-12-13-3-1-4-15(9-13)20(23,24)25/h1,3-4,6-7,9-10,16H,2,5,8,11-12H2
InChIKeyXTWHUKOSBWVUKR-UHFFFAOYSA-N
MW432.27 g/mol
LogP5.83
Rot. Bonds4

About (3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone

(3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone (PubChem CID 46028955) has the molecular formula C20H18Cl2F3NO2 and a molecular weight of 432.27 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
PubChem CID46028955
Molecular FormulaC20H18Cl2F3NO2
Molecular Weight432.27 g/mol
Exact Mass431.07
IUPAC Name(3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCCC(OCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H18Cl2F3NO2/c21-17-7-6-14(10-18(17)22)19(27)26-8-2-5-16(11-26)28-12-13-3-1-4-15(9-13)20(23,24)25/h1,3-4,6-7,9-10,16H,2,5,8,11-12H2
InChIKeyXTWHUKOSBWVUKR-UHFFFAOYSA-N
XLogP5.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.27
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone (CID 46028955) is (3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCCC(OCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?
The InChIKey is XTWHUKOSBWVUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO2/c21-17-7-6-14(10-18(17)22)19(27)26-8-2-5-16(11-26)28-12-13-3-1-4-15(9-13)20(23,24)25/h1,3-4,6-7,9-10,16H,2,5,8,11-12H2.
What are the key properties of (3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone has a molecular weight of 432.27 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 46028955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).