2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide

C20H14F4N4O2 — CID 1204787

IUPAC2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
SMILESO=C(NCc1cccnc1)c1c(F)c(F)c(C(=O)NCc2cccnc2)c(F)c1F
InChIInChI=1S/C20H14F4N4O2/c21-15-13(19(29)27-9-11-3-1-5-25-7-11)16(22)18(24)14(17(15)23)20(30)28-10-12-4-2-6-26-8-12/h1-8H,9-10H2,(H,27,29)(H,28,30)
InChIKeyAREDGTFFWPTXGK-UHFFFAOYSA-N
MW418.35 g/mol
LogP2.89
Rot. Bonds6

About 2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide

2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide (PubChem CID 1204787) has the molecular formula C20H14F4N4O2 and a molecular weight of 418.35 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
PubChem CID1204787
Molecular FormulaC20H14F4N4O2
Molecular Weight418.35 g/mol
Exact Mass418.11
IUPAC Name2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
SMILESO=C(NCc1cccnc1)c1c(F)c(F)c(C(=O)NCc2cccnc2)c(F)c1F
InChIInChI=1S/C20H14F4N4O2/c21-15-13(19(29)27-9-11-3-1-5-25-7-11)16(22)18(24)14(17(15)23)20(30)28-10-12-4-2-6-26-8-12/h1-8H,9-10H2,(H,27,29)(H,28,30)
InChIKeyAREDGTFFWPTXGK-UHFFFAOYSA-N
XLogP2.89
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
2-fluoro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 107358424
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
1,3,5-trimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 35335541
1-(4-fluorophenyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 40636787
2-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide
CID 79883496
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
CID 108865842
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
5-amino-2,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 61095317
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
2,3,4,5,6-pentafluoro-N-[[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4597287

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide (CID 1204787) is 2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide is O=C(NCc1cccnc1)c1c(F)c(F)c(C(=O)NCc2cccnc2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide?
The InChIKey is AREDGTFFWPTXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O2/c21-15-13(19(29)27-9-11-3-1-5-25-7-11)16(22)18(24)14(17(15)23)20(30)28-10-12-4-2-6-26-8-12/h1-8H,9-10H2,(H,27,29)(H,28,30).
What are the key properties of 2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide?
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide has a molecular weight of 418.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 1204787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).