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

C27H29F4N5O5 — CID 166629408

IUPACmethyl 1-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21
InChIInChI=1S/C27H29F4N5O5/c1-3-34-16-19(26(38)41-2)25(37)18-14-21(28)24(15-23(18)34)35-11-9-33(10-12-35)8-4-7-32-17-5-6-22(36(39)40)20(13-17)27(29,30)31/h5-6,13-16,32H,3-4,7-12H2,1-2H3
InChIKeyRXZUAHKUECCVAA-UHFFFAOYSA-N
MW579.55 g/mol
LogP4.50
Rot. Bonds9

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

methyl 1-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 166629408) has the molecular formula C27H29F4N5O5 and a molecular weight of 579.55 g/mol. Its IUPAC name is methyl 1-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
PubChem CID166629408
Molecular FormulaC27H29F4N5O5
Molecular Weight579.55 g/mol
Exact Mass579.21
IUPAC Namemethyl 1-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21
InChIInChI=1S/C27H29F4N5O5/c1-3-34-16-19(26(38)41-2)25(37)18-14-21(28)24(15-23(18)34)35-11-9-33(10-12-35)8-4-7-32-17-5-6-22(36(39)40)20(13-17)27(29,30)31/h5-6,13-16,32H,3-4,7-12H2,1-2H3
InChIKeyRXZUAHKUECCVAA-UHFFFAOYSA-N
XLogP4.50
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.55
LogP ≤ 54.50
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-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (CID 166629408) is methyl 1-ethyl-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-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21.
What is the InChIKey of methyl 1-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is RXZUAHKUECCVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O5/c1-3-34-16-19(26(38)41-2)25(37)18-14-21(28)24(15-23(18)34)35-11-9-33(10-12-35)8-4-7-32-17-5-6-22(36(39)40)20(13-17)27(29,30)31/h5-6,13-16,32H,3-4,7-12H2,1-2H3.
What are the key properties of methyl 1-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
methyl 1-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 579.55 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 166629408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).