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

C28H29F4N5O5 — CID 166628265

IUPACmethyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2cc(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O
InChIInChI=1S/C28H29F4N5O5/c1-42-27(39)20-16-36(18-4-5-18)24-15-25(22(29)14-19(24)26(20)38)35-11-9-34(10-12-35)8-2-7-33-17-3-6-23(37(40)41)21(13-17)28(30,31)32/h3,6,13-16,18,33H,2,4-5,7-12H2,1H3
InChIKeyJQJQNSMYWPGAEH-UHFFFAOYSA-N
MW591.56 g/mol
LogP4.81
Rot. Bonds9

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

methyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 166628265) has the molecular formula C28H29F4N5O5 and a molecular weight of 591.56 g/mol. Its IUPAC name is methyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
PubChem CID166628265
Molecular FormulaC28H29F4N5O5
Molecular Weight591.56 g/mol
Exact Mass591.21
IUPAC Namemethyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2cc(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O
InChIInChI=1S/C28H29F4N5O5/c1-42-27(39)20-16-36(18-4-5-18)24-15-25(22(29)14-19(24)26(20)38)35-11-9-34(10-12-35)8-2-7-33-17-3-6-23(37(40)41)21(13-17)28(30,31)32/h3,6,13-16,18,33H,2,4-5,7-12H2,1H3
InChIKeyJQJQNSMYWPGAEH-UHFFFAOYSA-N
XLogP4.81
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (CID 166628265) is methyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is COC(=O)c1cn(C2CC2)c2cc(N3CCN(CCCNc4ccc([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-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is JQJQNSMYWPGAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O5/c1-42-27(39)20-16-36(18-4-5-18)24-15-25(22(29)14-19(24)26(20)38)35-11-9-34(10-12-35)8-2-7-33-17-3-6-23(37(40)41)21(13-17)28(30,31)32/h3,6,13-16,18,33H,2,4-5,7-12H2,1H3.
What are the key properties of methyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
methyl 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 591.56 g/mol, XLogP of 4.81, 9 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-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 166628265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).