4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide

C21H21ClF3NO3 — CID 134787960

IUPAC4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide
SMILESCN(Cc1cccc(OC(F)(F)F)c1)C(=O)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C21H21ClF3NO3/c1-26(14-15-3-2-4-18(13-15)29-21(23,24)25)19(27)20(9-11-28-12-10-20)16-5-7-17(22)8-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyVBJVOMXWNRAAIA-UHFFFAOYSA-N
MW427.85 g/mol
LogP4.95
Rot. Bonds5

About 4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide

4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide (PubChem CID 134787960) has the molecular formula C21H21ClF3NO3 and a molecular weight of 427.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide
PubChem CID134787960
Molecular FormulaC21H21ClF3NO3
Molecular Weight427.85 g/mol
Exact Mass427.12
IUPAC Name4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide
SMILESCN(Cc1cccc(OC(F)(F)F)c1)C(=O)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C21H21ClF3NO3/c1-26(14-15-3-2-4-18(13-15)29-21(23,24)25)19(27)20(9-11-28-12-10-20)16-5-7-17(22)8-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyVBJVOMXWNRAAIA-UHFFFAOYSA-N
XLogP4.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide (CID 134787960) is 4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide is CN(Cc1cccc(OC(F)(F)F)c1)C(=O)C1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is VBJVOMXWNRAAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO3/c1-26(14-15-3-2-4-18(13-15)29-21(23,24)25)19(27)20(9-11-28-12-10-20)16-5-7-17(22)8-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide?
4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 427.85 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 134787960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).