4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline

C26H21ClF2N4O2 — CID 165147185

IUPAC4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H21ClF2N4O2/c27-26-25(33(34)35)24(21-3-1-2-4-22(21)30-26)32-15-13-31(14-16-32)23(17-5-9-19(28)10-6-17)18-7-11-20(29)12-8-18/h1-12,23H,13-16H2
InChIKeyRESHPFZEAXTVSR-UHFFFAOYSA-N
MW494.93 g/mol
LogP5.99
Rot. Bonds5

About 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline

4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline (PubChem CID 165147185) has the molecular formula C26H21ClF2N4O2 and a molecular weight of 494.93 g/mol. Its IUPAC name is 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline.

Molecular Properties

Compound Name4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline
PubChem CID165147185
Molecular FormulaC26H21ClF2N4O2
Molecular Weight494.93 g/mol
Exact Mass494.13
IUPAC Name4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H21ClF2N4O2/c27-26-25(33(34)35)24(21-3-1-2-4-22(21)30-26)32-15-13-31(14-16-32)23(17-5-9-19(28)10-6-17)18-7-11-20(29)12-8-18/h1-12,23H,13-16H2
InChIKeyRESHPFZEAXTVSR-UHFFFAOYSA-N
XLogP5.99
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline?
The IUPAC name of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline (CID 165147185) is 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline.
What is the SMILES notation for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline?
The canonical SMILES for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline is O=[N+]([O-])c1c(Cl)nc2ccccc2c1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline?
The InChIKey is RESHPFZEAXTVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N4O2/c27-26-25(33(34)35)24(21-3-1-2-4-22(21)30-26)32-15-13-31(14-16-32)23(17-5-9-19(28)10-6-17)18-7-11-20(29)12-8-18/h1-12,23H,13-16H2.
What are the key properties of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline?
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline has a molecular weight of 494.93 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-chloro-3-nitroquinoline is sourced from PubChem (CID 165147185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).