3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C27H28F4N4O6 — CID 146313986

IUPAC3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CNC3CCCCC3)c(=O)[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN4O4.C2HF3O2/c1-27-21-12-17(26)10-15-11-19(24(32)30-22(15)21)23(31)29-20-8-7-14(25(33)34)9-16(20)13-28-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h7-12,18,27-28H,2-6,13H2,1H3,(H,29,31)(H,30,32)(H,33,34);(H,6,7)
InChIKeyZVOLFGIXMOYVJB-UHFFFAOYSA-N
MW580.54 g/mol
LogP4.72
Rot. Bonds7

About 3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146313986) has the molecular formula C27H28F4N4O6 and a molecular weight of 580.54 g/mol. Its IUPAC name is 3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146313986
Molecular FormulaC27H28F4N4O6
Molecular Weight580.54 g/mol
Exact Mass580.19
IUPAC Name3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CNC3CCCCC3)c(=O)[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN4O4.C2HF3O2/c1-27-21-12-17(26)10-15-11-19(24(32)30-22(15)21)23(31)29-20-8-7-14(25(33)34)9-16(20)13-28-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h7-12,18,27-28H,2-6,13H2,1H3,(H,29,31)(H,30,32)(H,33,34);(H,6,7)
InChIKeyZVOLFGIXMOYVJB-UHFFFAOYSA-N
XLogP4.72
TPSA160.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 54.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146313986) is 3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CNC3CCCCC3)c(=O)[nH]c12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZVOLFGIXMOYVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4.C2HF3O2/c1-27-21-12-17(26)10-15-11-19(24(32)30-22(15)21)23(31)29-20-8-7-14(25(33)34)9-16(20)13-28-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h7-12,18,27-28H,2-6,13H2,1H3,(H,29,31)(H,30,32)(H,33,34);(H,6,7).
What are the key properties of 3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 580.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohexylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146313986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).