5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one

C25H32ClF3N6O4S — CID 168813139

IUPAC5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one
SMILES[H]/N=C/c1cc(C2CN(S(=O)(=O)N3CCOCC3)CCN2CCC(F)(F)F)c(Cl)cc1Nc1cc(C)c(=O)n(C)c1
InChIInChI=1S/C25H32ClF3N6O4S/c1-17-11-19(15-32(2)24(17)36)31-22-13-21(26)20(12-18(22)14-30)23-16-35(6-5-33(23)4-3-25(27,28)29)40(37,38)34-7-9-39-10-8-34/h11-15,23,30-31H,3-10,16H2,1-2H3/b30-14+
InChIKeyRILDRNJBUKWRKR-AMVVHIIESA-N
MW605.08 g/mol
LogP3.28
Rot. Bonds8

About 5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one

5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one (PubChem CID 168813139) has the molecular formula C25H32ClF3N6O4S and a molecular weight of 605.08 g/mol. Its IUPAC name is 5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one
PubChem CID168813139
Molecular FormulaC25H32ClF3N6O4S
Molecular Weight605.08 g/mol
Exact Mass604.18
IUPAC Name5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one
SMILES[H]/N=C/c1cc(C2CN(S(=O)(=O)N3CCOCC3)CCN2CCC(F)(F)F)c(Cl)cc1Nc1cc(C)c(=O)n(C)c1
InChIInChI=1S/C25H32ClF3N6O4S/c1-17-11-19(15-32(2)24(17)36)31-22-13-21(26)20(12-18(22)14-30)23-16-35(6-5-33(23)4-3-25(27,28)29)40(37,38)34-7-9-39-10-8-34/h11-15,23,30-31H,3-10,16H2,1-2H3/b30-14+
InChIKeyRILDRNJBUKWRKR-AMVVHIIESA-N
XLogP3.28
TPSA110.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.08
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one (CID 168813139) is 5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one is [H]/N=C/c1cc(C2CN(S(=O)(=O)N3CCOCC3)CCN2CCC(F)(F)F)c(Cl)cc1Nc1cc(C)c(=O)n(C)c1.
What is the InChIKey of 5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one?
The InChIKey is RILDRNJBUKWRKR-AMVVHIIESA-N. The full InChI is InChI=1S/C25H32ClF3N6O4S/c1-17-11-19(15-32(2)24(17)36)31-22-13-21(26)20(12-18(22)14-30)23-16-35(6-5-33(23)4-3-25(27,28)29)40(37,38)34-7-9-39-10-8-34/h11-15,23,30-31H,3-10,16H2,1-2H3/b30-14+.
What are the key properties of 5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one?
5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one has a molecular weight of 605.08 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-methanimidoyl-4-[4-morpholin-4-ylsulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]anilino]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 168813139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).