6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one

C20H19ClF3NO3 — CID 69082665

IUPAC6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
SMILESCOc1cccc(Cl)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19ClF3NO3/c1-27-17-6-2-4-15(21)19(17)16-5-3-7-18(26)25(16)12-13-8-10-14(11-9-13)28-20(22,23)24/h2,4,6,8-11,16H,3,5,7,12H2,1H3
InChIKeyVVOFYAIDQUPWND-UHFFFAOYSA-N
MW413.82 g/mol
LogP5.50
Rot. Bonds5

About 6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one

6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one (PubChem CID 69082665) has the molecular formula C20H19ClF3NO3 and a molecular weight of 413.82 g/mol. Its IUPAC name is 6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
PubChem CID69082665
Molecular FormulaC20H19ClF3NO3
Molecular Weight413.82 g/mol
Exact Mass413.10
IUPAC Name6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
SMILESCOc1cccc(Cl)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19ClF3NO3/c1-27-17-6-2-4-15(21)19(17)16-5-3-7-18(26)25(16)12-13-8-10-14(11-9-13)28-20(22,23)24/h2,4,6,8-11,16H,3,5,7,12H2,1H3
InChIKeyVVOFYAIDQUPWND-UHFFFAOYSA-N
XLogP5.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.82
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The IUPAC name of 6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one (CID 69082665) is 6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one is COc1cccc(Cl)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The InChIKey is VVOFYAIDQUPWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO3/c1-27-17-6-2-4-15(21)19(17)16-5-3-7-18(26)25(16)12-13-8-10-14(11-9-13)28-20(22,23)24/h2,4,6,8-11,16H,3,5,7,12H2,1H3.
What are the key properties of 6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one has a molecular weight of 413.82 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 69082665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).