4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide

C23H25ClF3NO3 — CID 100784348

IUPAC4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESCC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C23H25ClF3NO3/c1-15(2)14-31-20-8-7-18(13-19(20)23(25,26)27)28-21(29)22(9-11-30-12-10-22)16-3-5-17(24)6-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,28,29)
InChIKeyZPPYABPRBDRNPY-UHFFFAOYSA-N
MW455.90 g/mol
LogP6.08
Rot. Bonds6

About 4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide

4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide (PubChem CID 100784348) has the molecular formula C23H25ClF3NO3 and a molecular weight of 455.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
PubChem CID100784348
Molecular FormulaC23H25ClF3NO3
Molecular Weight455.90 g/mol
Exact Mass455.15
IUPAC Name4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESCC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C23H25ClF3NO3/c1-15(2)14-31-20-8-7-18(13-19(20)23(25,26)27)28-21(29)22(9-11-30-12-10-22)16-3-5-17(24)6-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,28,29)
InChIKeyZPPYABPRBDRNPY-UHFFFAOYSA-N
XLogP6.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 100784364
3-(4-chlorophenyl)-2,2-dimethyl-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]propanamide
CID 100784565
methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100749856
4-(4-chlorophenyl)-N-(4-cyclopentyloxy-3-methylphenyl)oxane-4-carboxamide
CID 100685863
5-methyl-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2-propan-2-yl-1,3-dioxane-5-carboxamide
CID 100784108
ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate
CID 100748146
4-(2,4-dichlorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100686190
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 67987772
1-(4-fluorophenyl)-N-[3-methyl-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100674556
N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 133245802
N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide
CID 100672586
1-(4-chlorophenyl)-N-[4-(2-methylpropoxy)naphthalen-1-yl]cyclopropane-1-carboxamide
CID 100782430

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide (CID 100784348) is 4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide is CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The InChIKey is ZPPYABPRBDRNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3NO3/c1-15(2)14-31-20-8-7-18(13-19(20)23(25,26)27)28-21(29)22(9-11-30-12-10-22)16-3-5-17(24)6-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,28,29).
What are the key properties of 4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide has a molecular weight of 455.90 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 100784348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).