4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C33H26F4N4O6 — CID 44533746

IUPAC4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)c2cnc3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H25FN4O4.C2HF3O2/c1-40-24-14-8-19(9-15-24)17-34-31(39)26-18-33-29-25(6-3-7-27(29)37)28(26)35-22-4-2-5-23(16-22)36-30(38)20-10-12-21(32)13-11-20;3-2(4,5)1(6)7/h2-16,18,37H,17H2,1H3,(H,33,35)(H,34,39)(H,36,38);(H,6,7)
InChIKeyBCUCOPHGYOULMT-UHFFFAOYSA-N
MW650.59 g/mol
LogP6.65
Rot. Bonds8

About 4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44533746) has the molecular formula C33H26F4N4O6 and a molecular weight of 650.59 g/mol. Its IUPAC name is 4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44533746
Molecular FormulaC33H26F4N4O6
Molecular Weight650.59 g/mol
Exact Mass650.18
IUPAC Name4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)c2cnc3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H25FN4O4.C2HF3O2/c1-40-24-14-8-19(9-15-24)17-34-31(39)26-18-33-29-25(6-3-7-27(29)37)28(26)35-22-4-2-5-23(16-22)36-30(38)20-10-12-21(32)13-11-20;3-2(4,5)1(6)7/h2-16,18,37H,17H2,1H3,(H,33,35)(H,34,39)(H,36,38);(H,6,7)
InChIKeyBCUCOPHGYOULMT-UHFFFAOYSA-N
XLogP6.65
TPSA149.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.59
LogP ≤ 56.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44533746) is 4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CNC(=O)c2cnc3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BCUCOPHGYOULMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O4.C2HF3O2/c1-40-24-14-8-19(9-15-24)17-34-31(39)26-18-33-29-25(6-3-7-27(29)37)28(26)35-22-4-2-5-23(16-22)36-30(38)20-10-12-21(32)13-11-20;3-2(4,5)1(6)7/h2-16,18,37H,17H2,1H3,(H,33,35)(H,34,39)(H,36,38);(H,6,7).
What are the key properties of 4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 650.59 g/mol, XLogP of 6.65, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorobenzoyl)amino]anilino]-8-hydroxy-N-[(4-methoxyphenyl)methyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).