5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline

C25H32ClF3N4O3S — CID 171823763

IUPAC5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(N(C2CCCCC2)C2CC2)cc1.O=c1[nH]ncc(NCC2COCCS2=O)c1Cl
InChIInChI=1S/C16H20F3N.C9H12ClN3O3S/c17-16(18,19)12-6-8-14(9-7-12)20(15-10-11-15)13-4-2-1-3-5-13;10-8-7(4-12-13-9(8)14)11-3-6-5-16-1-2-17(6)15/h6-9,13,15H,1-5,10-11H2;4,6H,1-3,5H2,(H2,11,13,14)
InChIKeyBECIQMQDQXZTQF-UHFFFAOYSA-N
MW561.07 g/mol
LogP4.99
Rot. Bonds6

About 5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline

5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline (PubChem CID 171823763) has the molecular formula C25H32ClF3N4O3S and a molecular weight of 561.07 g/mol. Its IUPAC name is 5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline
PubChem CID171823763
Molecular FormulaC25H32ClF3N4O3S
Molecular Weight561.07 g/mol
Exact Mass560.18
IUPAC Name5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(N(C2CCCCC2)C2CC2)cc1.O=c1[nH]ncc(NCC2COCCS2=O)c1Cl
InChIInChI=1S/C16H20F3N.C9H12ClN3O3S/c17-16(18,19)12-6-8-14(9-7-12)20(15-10-11-15)13-4-2-1-3-5-13;10-8-7(4-12-13-9(8)14)11-3-6-5-16-1-2-17(6)15/h6-9,13,15H,1-5,10-11H2;4,6H,1-3,5H2,(H2,11,13,14)
InChIKeyBECIQMQDQXZTQF-UHFFFAOYSA-N
XLogP4.99
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.07
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline?
The IUPAC name of 5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline (CID 171823763) is 5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(N(C2CCCCC2)C2CC2)cc1.O=c1[nH]ncc(NCC2COCCS2=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline?
The InChIKey is BECIQMQDQXZTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N.C9H12ClN3O3S/c17-16(18,19)12-6-8-14(9-7-12)20(15-10-11-15)13-4-2-1-3-5-13;10-8-7(4-12-13-9(8)14)11-3-6-5-16-1-2-17(6)15/h6-9,13,15H,1-5,10-11H2;4,6H,1-3,5H2,(H2,11,13,14).
What are the key properties of 5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline?
5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline has a molecular weight of 561.07 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-oxo-1,4-oxathian-3-yl)methylamino]-1H-pyridazin-6-one;N-cyclohexyl-N-cyclopropyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 171823763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).