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

C20H19F3N2O3 — CID 90575999

IUPAC1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
SMILESCOc1ccc(CNC(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N2O3/c1-27-17-9-7-15(8-10-17)14-25-19(26)24-11-2-3-12-28-18-6-4-5-16(13-18)20(21,22)23/h4-10,13H,11-12,14H2,1H3,(H2,24,25,26)
InChIKeySGQRPARJPAJVDR-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.60
Rot. Bonds6

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

1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea (PubChem CID 90575999) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
PubChem CID90575999
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
SMILESCOc1ccc(CNC(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N2O3/c1-27-17-9-7-15(8-10-17)14-25-19(26)24-11-2-3-12-28-18-6-4-5-16(13-18)20(21,22)23/h4-10,13H,11-12,14H2,1H3,(H2,24,25,26)
InChIKeySGQRPARJPAJVDR-UHFFFAOYSA-N
XLogP3.60
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853982
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90576010
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
CID 90576667
1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575976
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea (CID 90575999) is 1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea is COc1ccc(CNC(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The InChIKey is SGQRPARJPAJVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-27-17-9-7-15(8-10-17)14-25-19(26)24-11-2-3-12-28-18-6-4-5-16(13-18)20(21,22)23/h4-10,13H,11-12,14H2,1H3,(H2,24,25,26).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea has a molecular weight of 392.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea is sourced from PubChem (CID 90575999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).