3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

C16H21F3N2O4 — CID 71796150

IUPAC3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESCOc1cc(NC(=O)N(CC(F)(F)F)C2CCOCC2)cc(OC)c1
InChIInChI=1S/C16H21F3N2O4/c1-23-13-7-11(8-14(9-13)24-2)20-15(22)21(10-16(17,18)19)12-3-5-25-6-4-12/h7-9,12H,3-6,10H2,1-2H3,(H,20,22)
InChIKeyMWFYCTPUHCMTDS-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.28
Rot. Bonds5

About 3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 71796150) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID71796150
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Name3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESCOc1cc(NC(=O)N(CC(F)(F)F)C2CCOCC2)cc(OC)c1
InChIInChI=1S/C16H21F3N2O4/c1-23-13-7-11(8-14(9-13)24-2)20-15(22)21(10-16(17,18)19)12-3-5-25-6-4-12/h7-9,12H,3-6,10H2,1-2H3,(H,20,22)
InChIKeyMWFYCTPUHCMTDS-UHFFFAOYSA-N
XLogP3.28
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (CID 71796150) is 3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is COc1cc(NC(=O)N(CC(F)(F)F)C2CCOCC2)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is MWFYCTPUHCMTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-23-13-7-11(8-14(9-13)24-2)20-15(22)21(10-16(17,18)19)12-3-5-25-6-4-12/h7-9,12H,3-6,10H2,1-2H3,(H,20,22).
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 362.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 71796150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).