4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide

C23H29ClF3N5O4S — CID 168962925

IUPAC4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
SMILESCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H29ClF3N5O4S/c1-30(18-6-4-17(5-7-18)23(25,26)27)37(34,35)31-10-8-19(9-11-31)32-22(33)21(24)20(14-29-32)28-13-16-3-2-12-36-15-16/h4-7,14,16,19,28H,2-3,8-13,15H2,1H3/t16-/m1/s1
InChIKeyDZXMTHOJSOXPLX-MRXNPFEDSA-N
MW564.03 g/mol
LogP3.77
Rot. Bonds7

About 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide

4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide (PubChem CID 168962925) has the molecular formula C23H29ClF3N5O4S and a molecular weight of 564.03 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
PubChem CID168962925
Molecular FormulaC23H29ClF3N5O4S
Molecular Weight564.03 g/mol
Exact Mass563.16
IUPAC Name4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
SMILESCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H29ClF3N5O4S/c1-30(18-6-4-17(5-7-18)23(25,26)27)37(34,35)31-10-8-19(9-11-31)32-22(33)21(24)20(14-29-32)28-13-16-3-2-12-36-15-16/h4-7,14,16,19,28H,2-3,8-13,15H2,1H3/t16-/m1/s1
InChIKeyDZXMTHOJSOXPLX-MRXNPFEDSA-N
XLogP3.77
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.03
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide (CID 168962925) is 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide is CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
The InChIKey is DZXMTHOJSOXPLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29ClF3N5O4S/c1-30(18-6-4-17(5-7-18)23(25,26)27)37(34,35)31-10-8-19(9-11-31)32-22(33)21(24)20(14-29-32)28-13-16-3-2-12-36-15-16/h4-7,14,16,19,28H,2-3,8-13,15H2,1H3/t16-/m1/s1.
What are the key properties of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide has a molecular weight of 564.03 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide is sourced from PubChem (CID 168962925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).