[3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate

C21H18F3N3O3 — CID 54436539

IUPAC[3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate
SMILESCCCOc1cc(=NC(=O)Oc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1
InChIInChI=1S/C21H18F3N3O3/c1-2-11-29-19-13-16(14-25-27(19)17-8-4-3-5-9-17)26-20(28)30-18-10-6-7-15(12-18)21(22,23)24/h3-10,12-14H,2,11H2,1H3
InChIKeyWLDHJAIQLZPRSK-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.78
Rot. Bonds5

About [3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate

[3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate (PubChem CID 54436539) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate
PubChem CID54436539
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name[3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate
SMILESCCCOc1cc(=NC(=O)Oc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1
InChIInChI=1S/C21H18F3N3O3/c1-2-11-29-19-13-16(14-25-27(19)17-8-4-3-5-9-17)26-20(28)30-18-10-6-7-15(12-18)21(22,23)24/h3-10,12-14H,2,11H2,1H3
InChIKeyWLDHJAIQLZPRSK-UHFFFAOYSA-N
XLogP4.78
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate?
The IUPAC name of [3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate (CID 54436539) is [3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate is CCCOc1cc(=NC(=O)Oc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate?
The InChIKey is WLDHJAIQLZPRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-2-11-29-19-13-16(14-25-27(19)17-8-4-3-5-9-17)26-20(28)30-18-10-6-7-15(12-18)21(22,23)24/h3-10,12-14H,2,11H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate?
[3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate has a molecular weight of 417.39 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] N-(1-phenyl-6-propoxypyridazin-4-ylidene)carbamate is sourced from PubChem (CID 54436539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).