2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide

C25H18Cl2N4O2 — CID 50898449

IUPAC2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
SMILESO=C(NCc1ccccn1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIInChI=1S/C25H18Cl2N4O2/c26-21-10-8-17(14-20(21)23-6-2-4-12-29-23)31-25(33)19-9-7-16(13-22(19)27)24(32)30-15-18-5-1-3-11-28-18/h1-14H,15H2,(H,30,32)(H,31,33)
InChIKeyWVKINOWHURNSQI-UHFFFAOYSA-N
MW477.35 g/mol
LogP5.63
Rot. Bonds6

About 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide

2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide (PubChem CID 50898449) has the molecular formula C25H18Cl2N4O2 and a molecular weight of 477.35 g/mol. Its IUPAC name is 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
PubChem CID50898449
Molecular FormulaC25H18Cl2N4O2
Molecular Weight477.35 g/mol
Exact Mass476.08
IUPAC Name2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
SMILESO=C(NCc1ccccn1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIInChI=1S/C25H18Cl2N4O2/c26-21-10-8-17(14-20(21)23-6-2-4-12-29-23)31-25(33)19-9-7-16(13-22(19)27)24(32)30-15-18-5-1-3-11-28-18/h1-14H,15H2,(H,30,32)(H,31,33)
InChIKeyWVKINOWHURNSQI-UHFFFAOYSA-N
XLogP5.63
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide (CID 50898449) is 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide is O=C(NCc1ccccn1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide?
The InChIKey is WVKINOWHURNSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O2/c26-21-10-8-17(14-20(21)23-6-2-4-12-29-23)31-25(33)19-9-7-16(13-22(19)27)24(32)30-15-18-5-1-3-11-28-18/h1-14H,15H2,(H,30,32)(H,31,33).
What are the key properties of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide?
2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide has a molecular weight of 477.35 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 50898449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).