[7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate

C28H29F7N4O5 — CID 87791660

About [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate

[7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 87791660) has the molecular formula C28H29F7N4O5 and a molecular weight of 634.55 g/mol. Its IUPAC name is [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 87791660
• Molecular Formula: C28H29F7N4O5
• Molecular Weight: 634.55 g/mol
• Exact Mass: 634.20
• IUPAC Name: [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate
• SMILES: COc1c(N2CC(C)NC(C)C2)c(F)cc2c(=O)c(OC(=O)NCc3ccc(OC(F)(F)F)cc3C)cn(CC(F)(F)F)c12
• InChI: InChI=1S/C28H29F7N4O5/c1-14-7-18(44-28(33,34)35)6-5-17(14)9-36-26(41)43-21-12-39(13-27(30,31)32)22-19(24(21)40)8-20(29)23(25(22)42-4)38-10-15(2)37-16(3)11-38/h5-8,12,15-16,37H,9-11,13H2,1-4H3,(H,36,41)
• InChIKey: YKOVYMAQHRXHCL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate?

The IUPAC name of [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate (CID 87791660) is [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate.

What is the SMILES notation for [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate?

The canonical SMILES for [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate is COc1c(N2CC(C)NC(C)C2)c(F)cc2c(=O)c(OC(=O)NCc3ccc(OC(F)(F)F)cc3C)cn(CC(F)(F)F)c12.

What is the InChIKey of [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate?

The InChIKey is YKOVYMAQHRXHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F7N4O5/c1-14-7-18(44-28(33,34)35)6-5-17(14)9-36-26(41)43-21-12-39(13-27(30,31)32)22-19(24(21)40)8-20(29)23(25(22)42-4)38-10-15(2)37-16(3)11-38/h5-8,12,15-16,37H,9-11,13H2,1-4H3,(H,36,41).

What are the key properties of [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate?

[7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 634.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 87791660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).