4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide

C25H24Cl2FN3O3 — CID 90078071

IUPAC4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide
SMILESC=C(c1c(F)cccc1Cl)N(C)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCCCOC
InChIInChI=1S/C25H24Cl2FN3O3/c1-15(23-20(27)6-4-7-21(23)28)31(2)25-22(34-11-5-10-33-3)13-17(14-30-25)18-12-16(24(29)32)8-9-19(18)26/h4,6-9,12-14H,1,5,10-11H2,2-3H3,(H2,29,32)
InChIKeyBKZGKEAZJUBVFN-UHFFFAOYSA-N
MW504.39 g/mol
LogP5.82
Rot. Bonds10

About 4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide

4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide (PubChem CID 90078071) has the molecular formula C25H24Cl2FN3O3 and a molecular weight of 504.39 g/mol. Its IUPAC name is 4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide
PubChem CID90078071
Molecular FormulaC25H24Cl2FN3O3
Molecular Weight504.39 g/mol
Exact Mass503.12
IUPAC Name4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide
SMILESC=C(c1c(F)cccc1Cl)N(C)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCCCOC
InChIInChI=1S/C25H24Cl2FN3O3/c1-15(23-20(27)6-4-7-21(23)28)31(2)25-22(34-11-5-10-33-3)13-17(14-30-25)18-12-16(24(29)32)8-9-19(18)26/h4,6-9,12-14H,1,5,10-11H2,2-3H3,(H2,29,32)
InChIKeyBKZGKEAZJUBVFN-UHFFFAOYSA-N
XLogP5.82
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.39
LogP ≤ 55.82
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 4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide?
The IUPAC name of 4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide (CID 90078071) is 4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide.
What is the SMILES notation for 4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide?
The canonical SMILES for 4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide is C=C(c1c(F)cccc1Cl)N(C)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCCCOC.
What is the InChIKey of 4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide?
The InChIKey is BKZGKEAZJUBVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O3/c1-15(23-20(27)6-4-7-21(23)28)31(2)25-22(34-11-5-10-33-3)13-17(14-30-25)18-12-16(24(29)32)8-9-19(18)26/h4,6-9,12-14H,1,5,10-11H2,2-3H3,(H2,29,32).
What are the key properties of 4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide?
4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide has a molecular weight of 504.39 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-[1-(2-chloro-6-fluorophenyl)ethenyl-methylamino]-5-(3-methoxypropoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 90078071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).