6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide

C24H19ClF3N3OS — CID 169188832

IUPAC6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide
SMILESO=C(NSc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H19ClF3N3OS/c25-19-10-6-17(7-11-19)22-21(16-4-2-1-3-5-16)14-15-31(29-22)23(32)30-33-20-12-8-18(9-13-20)24(26,27)28/h1-13,21H,14-15H2,(H,30,32)
InChIKeyVXZIFZVRXSNUGB-UHFFFAOYSA-N
MW489.95 g/mol
LogP6.97
Rot. Bonds4

About 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide

6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide (PubChem CID 169188832) has the molecular formula C24H19ClF3N3OS and a molecular weight of 489.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide
PubChem CID169188832
Molecular FormulaC24H19ClF3N3OS
Molecular Weight489.95 g/mol
Exact Mass489.09
IUPAC Name6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide
SMILESO=C(NSc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H19ClF3N3OS/c25-19-10-6-17(7-11-19)22-21(16-4-2-1-3-5-16)14-15-31(29-22)23(32)30-33-20-12-8-18(9-13-20)24(26,27)28/h1-13,21H,14-15H2,(H,30,32)
InChIKeyVXZIFZVRXSNUGB-UHFFFAOYSA-N
XLogP6.97
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.95
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide (CID 169188832) is 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide is O=C(NSc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide?
The InChIKey is VXZIFZVRXSNUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3OS/c25-19-10-6-17(7-11-19)22-21(16-4-2-1-3-5-16)14-15-31(29-22)23(32)30-33-20-12-8-18(9-13-20)24(26,27)28/h1-13,21H,14-15H2,(H,30,32).
What are the key properties of 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide?
6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide has a molecular weight of 489.95 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide is sourced from PubChem (CID 169188832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).