N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide

C24H20F3N3O4S — CID 18403672

IUPACN-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CCC2)cc1OC(F)(F)F
InChIInChI=1S/C24H20F3N3O4S/c1-33-19-11-8-16(14-20(19)34-24(25,26)27)18-4-2-12-30(29-18)23(32)15-6-9-17(10-7-15)28-22(31)21-5-3-13-35-21/h3,5-11,13-14H,2,4,12H2,1H3,(H,28,31)
InChIKeyQDAAMJNXMYDQQZ-UHFFFAOYSA-N
MW503.50 g/mol
LogP5.55
Rot. Bonds6

About N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide

N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 18403672) has the molecular formula C24H20F3N3O4S and a molecular weight of 503.50 g/mol. Its IUPAC name is N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide
PubChem CID18403672
Molecular FormulaC24H20F3N3O4S
Molecular Weight503.50 g/mol
Exact Mass503.11
IUPAC NameN-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CCC2)cc1OC(F)(F)F
InChIInChI=1S/C24H20F3N3O4S/c1-33-19-11-8-16(14-20(19)34-24(25,26)27)18-4-2-12-30(29-18)23(32)15-6-9-17(10-7-15)28-22(31)21-5-3-13-35-21/h3,5-11,13-14H,2,4,12H2,1H3,(H,28,31)
InChIKeyQDAAMJNXMYDQQZ-UHFFFAOYSA-N
XLogP5.55
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide (CID 18403672) is N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide is COc1ccc(C2=NN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CCC2)cc1OC(F)(F)F.
What is the InChIKey of N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide?
The InChIKey is QDAAMJNXMYDQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-33-19-11-8-16(14-20(19)34-24(25,26)27)18-4-2-12-30(29-18)23(32)15-6-9-17(10-7-15)28-22(31)21-5-3-13-35-21/h3,5-11,13-14H,2,4,12H2,1H3,(H,28,31).
What are the key properties of N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide?
N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 503.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18403672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).