1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea

C21H21F3N2O4 — CID 71803049

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
SMILESCOc1ccc(CNC(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C21H21F3N2O4/c1-28-18-9-8-15(12-19(18)29-2)14-26-20(27)25-10-3-4-11-30-17-7-5-6-16(13-17)21(22,23)24/h5-9,12-13H,10-11,14H2,1-2H3,(H2,25,26,27)
InChIKeyOJOCEIJRDNQUHT-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.60
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea (PubChem CID 71803049) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
PubChem CID71803049
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
SMILESCOc1ccc(CNC(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C21H21F3N2O4/c1-28-18-9-8-15(12-19(18)29-2)14-26-20(27)25-10-3-4-11-30-17-7-5-6-16(13-17)21(22,23)24/h5-9,12-13H,10-11,14H2,1-2H3,(H2,25,26,27)
InChIKeyOJOCEIJRDNQUHT-UHFFFAOYSA-N
XLogP3.60
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea (CID 71803049) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea is COc1ccc(CNC(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The InChIKey is OJOCEIJRDNQUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-28-18-9-8-15(12-19(18)29-2)14-26-20(27)25-10-3-4-11-30-17-7-5-6-16(13-17)21(22,23)24/h5-9,12-13H,10-11,14H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea has a molecular weight of 422.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea is sourced from PubChem (CID 71803049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).