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

C24H22F4N4O5 — CID 166625331

IUPACmethyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21
InChIInChI=1S/C24H22F4N4O5/c1-3-29-13-16(23(34)37-2)22(33)15-11-18(25)21(12-20(15)29)31-8-6-30(7-9-31)14-4-5-19(32(35)36)17(10-14)24(26,27)28/h4-5,10-13H,3,6-9H2,1-2H3
InChIKeyFWIJCTKMBHQAAP-UHFFFAOYSA-N
MW522.46 g/mol
LogP4.20
Rot. Bonds5

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

methyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 166625331) has the molecular formula C24H22F4N4O5 and a molecular weight of 522.46 g/mol. Its IUPAC name is methyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
PubChem CID166625331
Molecular FormulaC24H22F4N4O5
Molecular Weight522.46 g/mol
Exact Mass522.15
IUPAC Namemethyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21
InChIInChI=1S/C24H22F4N4O5/c1-3-29-13-16(23(34)37-2)22(33)15-11-18(25)21(12-20(15)29)31-8-6-30(7-9-31)14-4-5-19(32(35)36)17(10-14)24(26,27)28/h4-5,10-13H,3,6-9H2,1-2H3
InChIKeyFWIJCTKMBHQAAP-UHFFFAOYSA-N
XLogP4.20
TPSA97.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (CID 166625331) is methyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21.
What is the InChIKey of methyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is FWIJCTKMBHQAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O5/c1-3-29-13-16(23(34)37-2)22(33)15-11-18(25)21(12-20(15)29)31-8-6-30(7-9-31)14-4-5-19(32(35)36)17(10-14)24(26,27)28/h4-5,10-13H,3,6-9H2,1-2H3.
What are the key properties of methyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
methyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 522.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 166625331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).