1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C17H17F3N2O4 — CID 55816924

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)c1OC
InChIInChI=1S/C17H17F3N2O4/c1-24-14-5-3-4-11(15(14)25-2)10-21-16(23)22-12-6-8-13(9-7-12)26-17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,23)
InChIKeyKMINVLHWGGKMDI-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.92
Rot. Bonds6

About 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 55816924) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID55816924
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)c1OC
InChIInChI=1S/C17H17F3N2O4/c1-24-14-5-3-4-11(15(14)25-2)10-21-16(23)22-12-6-8-13(9-7-12)26-17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,23)
InChIKeyKMINVLHWGGKMDI-UHFFFAOYSA-N
XLogP3.92
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
2,3-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 24641310
1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3559637
1-[4-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 5000103
2,3-dimethoxy-N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 9220589
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
2,3,4-trimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7768109
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 121137397
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
2-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9404556
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 55816924) is 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1cccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is KMINVLHWGGKMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c1-24-14-5-3-4-11(15(14)25-2)10-21-16(23)22-12-6-8-13(9-7-12)26-17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 370.33 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 55816924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).