1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C22H21F3N4O2 — CID 54524053

IUPAC1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCCCOc1cc(=NC(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1
InChIInChI=1S/C22H21F3N4O2/c1-2-11-31-20-13-18(15-27-29(20)19-9-4-3-5-10-19)28-21(30)26-14-16-7-6-8-17(12-16)22(23,24)25/h3-10,12-13,15H,2,11,14H2,1H3,(H,26,30)
InChIKeyYRWHJOKAQRKYOD-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.49
Rot. Bonds6

About 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 54524053) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID54524053
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCCCOc1cc(=NC(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1
InChIInChI=1S/C22H21F3N4O2/c1-2-11-31-20-13-18(15-27-29(20)19-9-4-3-5-10-19)28-21(30)26-14-16-7-6-8-17(12-16)22(23,24)25/h3-10,12-13,15H,2,11,14H2,1H3,(H,26,30)
InChIKeyYRWHJOKAQRKYOD-UHFFFAOYSA-N
XLogP4.49
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 54524053) is 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is CCCOc1cc(=NC(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1.
What is the InChIKey of 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is YRWHJOKAQRKYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-2-11-31-20-13-18(15-27-29(20)19-9-4-3-5-10-19)28-21(30)26-14-16-7-6-8-17(12-16)22(23,24)25/h3-10,12-13,15H,2,11,14H2,1H3,(H,26,30).
What are the key properties of 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 430.43 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 54524053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).