6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide

C23H23Cl2FN4O2 — CID 146457935

IUPAC6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide
SMILESO=C(NN1CCN(CCCOc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C23H23Cl2FN4O2/c24-17-3-7-21-16(14-17)2-6-22(27-21)23(31)28-30-11-9-29(10-12-30)8-1-13-32-18-4-5-19(25)20(26)15-18/h2-7,14-15H,1,8-13H2,(H,28,31)
InChIKeyNMVVDBXDVOZNLY-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.41
Rot. Bonds7

About 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide

6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide (PubChem CID 146457935) has the molecular formula C23H23Cl2FN4O2 and a molecular weight of 477.37 g/mol. Its IUPAC name is 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide
PubChem CID146457935
Molecular FormulaC23H23Cl2FN4O2
Molecular Weight477.37 g/mol
Exact Mass476.12
IUPAC Name6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide
SMILESO=C(NN1CCN(CCCOc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C23H23Cl2FN4O2/c24-17-3-7-21-16(14-17)2-6-22(27-21)23(31)28-30-11-9-29(10-12-30)8-1-13-32-18-4-5-19(25)20(26)15-18/h2-7,14-15H,1,8-13H2,(H,28,31)
InChIKeyNMVVDBXDVOZNLY-UHFFFAOYSA-N
XLogP4.41
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide (CID 146457935) is 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide is O=C(NN1CCN(CCCOc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide?
The InChIKey is NMVVDBXDVOZNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2/c24-17-3-7-21-16(14-17)2-6-22(27-21)23(31)28-30-11-9-29(10-12-30)8-1-13-32-18-4-5-19(25)20(26)15-18/h2-7,14-15H,1,8-13H2,(H,28,31).
What are the key properties of 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide?
6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide has a molecular weight of 477.37 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propyl]piperazin-1-yl]quinoline-2-carboxamide is sourced from PubChem (CID 146457935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).