1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea

C24H31F3N6O2 — CID 66849174

IUPAC1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
SMILESCCCCCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C24H31F3N6O2/c1-2-3-4-5-8-13-28-23(35)29-20-11-12-21(31-30-20)32-14-16-33(17-15-32)22(34)18-9-6-7-10-19(18)24(25,26)27/h6-7,9-12H,2-5,8,13-17H2,1H3,(H2,28,29,30,35)
InChIKeyIGTBOEWVXTVNKE-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.55
Rot. Bonds9

About 1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea

1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea (PubChem CID 66849174) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea.

Molecular Properties

Compound Name1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
PubChem CID66849174
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC Name1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea
SMILESCCCCCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C24H31F3N6O2/c1-2-3-4-5-8-13-28-23(35)29-20-11-12-21(31-30-20)32-14-16-33(17-15-32)22(34)18-9-6-7-10-19(18)24(25,26)27/h6-7,9-12H,2-5,8,13-17H2,1H3,(H2,28,29,30,35)
InChIKeyIGTBOEWVXTVNKE-UHFFFAOYSA-N
XLogP4.55
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?
The IUPAC name of 1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea (CID 66849174) is 1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea.
What is the SMILES notation for 1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?
The canonical SMILES for 1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea is CCCCCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of 1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?
The InChIKey is IGTBOEWVXTVNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-2-3-4-5-8-13-28-23(35)29-20-11-12-21(31-30-20)32-14-16-33(17-15-32)22(34)18-9-6-7-10-19(18)24(25,26)27/h6-7,9-12H,2-5,8,13-17H2,1H3,(H2,28,29,30,35).
What are the key properties of 1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea?
1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea has a molecular weight of 492.55 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]urea is sourced from PubChem (CID 66849174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).