4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide

C28H24ClF3N4O4 — CID 59370374

IUPAC4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCN1CCCC1=O
InChIInChI=1S/C28H24ClF3N4O4/c1-35(22-6-3-4-7-23(22)39-2)27(38)19-13-18(20-16-34-25(28(30,31)32)12-17(20)15-33)21(29)14-24(19)40-11-10-36-9-5-8-26(36)37/h3-4,6-7,12-14,16H,5,8-11H2,1-2H3
InChIKeyARMWOOXQBYPJOI-UHFFFAOYSA-N
MW572.97 g/mol
LogP5.58
Rot. Bonds8

About 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide

4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide (PubChem CID 59370374) has the molecular formula C28H24ClF3N4O4 and a molecular weight of 572.97 g/mol. Its IUPAC name is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide.

Molecular Properties

Compound Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
PubChem CID59370374
Molecular FormulaC28H24ClF3N4O4
Molecular Weight572.97 g/mol
Exact Mass572.14
IUPAC Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCN1CCCC1=O
InChIInChI=1S/C28H24ClF3N4O4/c1-35(22-6-3-4-7-23(22)39-2)27(38)19-13-18(20-16-34-25(28(30,31)32)12-17(20)15-33)21(29)14-24(19)40-11-10-36-9-5-8-26(36)37/h3-4,6-7,12-14,16H,5,8-11H2,1-2H3
InChIKeyARMWOOXQBYPJOI-UHFFFAOYSA-N
XLogP5.58
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.97
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide (CID 59370374) is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide.
What is the SMILES notation for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The canonical SMILES for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide is COc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCN1CCCC1=O.
What is the InChIKey of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The InChIKey is ARMWOOXQBYPJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O4/c1-35(22-6-3-4-7-23(22)39-2)27(38)19-13-18(20-16-34-25(28(30,31)32)12-17(20)15-33)21(29)14-24(19)40-11-10-36-9-5-8-26(36)37/h3-4,6-7,12-14,16H,5,8-11H2,1-2H3.
What are the key properties of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide has a molecular weight of 572.97 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide is sourced from PubChem (CID 59370374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).