N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide

C22H23F3N2O4 — CID 27452763

IUPACN-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESCOc1ccccc1C1(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C22H23F3N2O4/c1-30-18-8-3-2-7-17(18)21(9-11-31-12-10-21)14-26-19(28)20(29)27-16-6-4-5-15(13-16)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(H,26,28)(H,27,29)
InChIKeyOISJPCXUHRJZLP-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.52
Rot. Bonds5

About N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide

N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 27452763) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID27452763
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC NameN-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESCOc1ccccc1C1(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C22H23F3N2O4/c1-30-18-8-3-2-7-17(18)21(9-11-31-12-10-21)14-26-19(28)20(29)27-16-6-4-5-15(13-16)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(H,26,28)(H,27,29)
InChIKeyOISJPCXUHRJZLP-UHFFFAOYSA-N
XLogP3.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 27452628
N'-(2,4-dimethylphenyl)-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]oxamide
CID 47697691
N-[(4-phenylsulfanyloxan-4-yl)methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 90604873
N'-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 27452518
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]cyclopropanecarboxamide
CID 27449334
3,4-dimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449461
3-chloro-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449405
4-methoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449238
methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate
CID 146099557
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 27453183
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
N'-(2-methoxyphenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide
CID 7647050

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide (CID 27452763) is N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide is COc1ccccc1C1(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is OISJPCXUHRJZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-30-18-8-3-2-7-17(18)21(9-11-31-12-10-21)14-26-19(28)20(29)27-16-6-4-5-15(13-16)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 436.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 27452763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).