methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate

C27H27F4N5O5 — CID 166632677

IUPACmethyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2cc(N3CCN(CCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H27F4N5O5/c1-41-26(38)19-15-35(17-3-4-17)23-14-24(21(28)13-18(23)25(19)37)34-10-8-33(9-11-34)7-6-32-16-2-5-22(36(39)40)20(12-16)27(29,30)31/h2,5,12-15,17,32H,3-4,6-11H2,1H3
InChIKeyDYISCQGYCQZUQD-UHFFFAOYSA-N
MW577.54 g/mol
LogP4.42
Rot. Bonds8

About methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate

methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 166632677) has the molecular formula C27H27F4N5O5 and a molecular weight of 577.54 g/mol. Its IUPAC name is methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
PubChem CID166632677
Molecular FormulaC27H27F4N5O5
Molecular Weight577.54 g/mol
Exact Mass577.19
IUPAC Namemethyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2cc(N3CCN(CCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H27F4N5O5/c1-41-26(38)19-15-35(17-3-4-17)23-14-24(21(28)13-18(23)25(19)37)34-10-8-33(9-11-34)7-6-32-16-2-5-22(36(39)40)20(12-16)27(29,30)31/h2,5,12-15,17,32H,3-4,6-11H2,1H3
InChIKeyDYISCQGYCQZUQD-UHFFFAOYSA-N
XLogP4.42
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate 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 methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (CID 166632677) is methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is COC(=O)c1cn(C2CC2)c2cc(N3CCN(CCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O.
What is the InChIKey of methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is DYISCQGYCQZUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O5/c1-41-26(38)19-15-35(17-3-4-17)23-14-24(21(28)13-18(23)25(19)37)34-10-8-33(9-11-34)7-6-32-16-2-5-22(36(39)40)20(12-16)27(29,30)31/h2,5,12-15,17,32H,3-4,6-11H2,1H3.
What are the key properties of methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 577.54 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 166632677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).