2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide

C21H13Cl3N4O3 — CID 19073018

IUPAC2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
SMILESCc1cnc(Oc2c(Cl)cc(NC(=O)NC(=O)c3ccccc3Cl)cc2Cl)c(C#N)c1
InChIInChI=1S/C21H13Cl3N4O3/c1-11-6-12(9-25)20(26-10-11)31-18-16(23)7-13(8-17(18)24)27-21(30)28-19(29)14-4-2-3-5-15(14)22/h2-8,10H,1H3,(H2,27,28,29,30)
InChIKeyKUHLJWFPIMVZLY-UHFFFAOYSA-N
MW475.72 g/mol
LogP5.98
Rot. Bonds4

About 2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide

2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide (PubChem CID 19073018) has the molecular formula C21H13Cl3N4O3 and a molecular weight of 475.72 g/mol. Its IUPAC name is 2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
PubChem CID19073018
Molecular FormulaC21H13Cl3N4O3
Molecular Weight475.72 g/mol
Exact Mass474.01
IUPAC Name2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
SMILESCc1cnc(Oc2c(Cl)cc(NC(=O)NC(=O)c3ccccc3Cl)cc2Cl)c(C#N)c1
InChIInChI=1S/C21H13Cl3N4O3/c1-11-6-12(9-25)20(26-10-11)31-18-16(23)7-13(8-17(18)24)27-21(30)28-19(29)14-4-2-3-5-15(14)22/h2-8,10H,1H3,(H2,27,28,29,30)
InChIKeyKUHLJWFPIMVZLY-UHFFFAOYSA-N
XLogP5.98
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide (CID 19073018) is 2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide is Cc1cnc(Oc2c(Cl)cc(NC(=O)NC(=O)c3ccccc3Cl)cc2Cl)c(C#N)c1.
What is the InChIKey of 2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide?
The InChIKey is KUHLJWFPIMVZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N4O3/c1-11-6-12(9-25)20(26-10-11)31-18-16(23)7-13(8-17(18)24)27-21(30)28-19(29)14-4-2-3-5-15(14)22/h2-8,10H,1H3,(H2,27,28,29,30).
What are the key properties of 2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide?
2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide has a molecular weight of 475.72 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3,5-dichloro-4-[(3-cyano-5-methyl-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide is sourced from PubChem (CID 19073018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).