4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C25H27F3N4O6S — CID 162320050

IUPAC4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)C4CCNCC4)cc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O4S.C2HF3O2/c1-14-10-18(32(29,30)17-6-8-25-9-7-17)12-19-21(14)26-13-20(23(24)28)22(19)27-15-4-3-5-16(11-15)31-2;3-2(4,5)1(6)7/h3-5,10-13,17,25H,6-9H2,1-2H3,(H2,24,28)(H,26,27);(H,6,7)
InChIKeyFZOPEGUNJJEOJX-UHFFFAOYSA-N
MW568.57 g/mol
LogP3.55
Rot. Bonds6

About 4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162320050) has the molecular formula C25H27F3N4O6S and a molecular weight of 568.57 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162320050
Molecular FormulaC25H27F3N4O6S
Molecular Weight568.57 g/mol
Exact Mass568.16
IUPAC Name4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)C4CCNCC4)cc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O4S.C2HF3O2/c1-14-10-18(32(29,30)17-6-8-25-9-7-17)12-19-21(14)26-13-20(23(24)28)22(19)27-15-4-3-5-16(11-15)31-2;3-2(4,5)1(6)7/h3-5,10-13,17,25H,6-9H2,1-2H3,(H2,24,28)(H,26,27);(H,6,7)
InChIKeyFZOPEGUNJJEOJX-UHFFFAOYSA-N
XLogP3.55
TPSA160.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 162320050) is 4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)C4CCNCC4)cc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FZOPEGUNJJEOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S.C2HF3O2/c1-14-10-18(32(29,30)17-6-8-25-9-7-17)12-19-21(14)26-13-20(23(24)28)22(19)27-15-4-3-5-16(11-15)31-2;3-2(4,5)1(6)7/h3-5,10-13,17,25H,6-9H2,1-2H3,(H2,24,28)(H,26,27);(H,6,7).
What are the key properties of 4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 568.57 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-8-methyl-6-piperidin-4-ylsulfonylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162320050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).