2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C21H18ClF3N4O2 — CID 155452506

IUPAC2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2Nc2cccc(Cl)c2C)c(C)n1
InChIInChI=1S/C21H18ClF3N4O2/c1-11-15(22)5-4-6-16(11)28-19-14(9-13(10-26-19)21(23,24)25)20(30)29-17-7-8-18(31-3)27-12(17)2/h4-10H,1-3H3,(H,26,28)(H,29,30)
InChIKeyIOYWYOUQKBNVBB-UHFFFAOYSA-N
MW450.85 g/mol
LogP5.77
Rot. Bonds5

About 2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 155452506) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID155452506
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2Nc2cccc(Cl)c2C)c(C)n1
InChIInChI=1S/C21H18ClF3N4O2/c1-11-15(22)5-4-6-16(11)28-19-14(9-13(10-26-19)21(23,24)25)20(30)29-17-7-8-18(31-3)27-12(17)2/h4-10H,1-3H3,(H,26,28)(H,29,30)
InChIKeyIOYWYOUQKBNVBB-UHFFFAOYSA-N
XLogP5.77
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 155452506) is 2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is COc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2Nc2cccc(Cl)c2C)c(C)n1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is IOYWYOUQKBNVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-11-15(22)5-4-6-16(11)28-19-14(9-13(10-26-19)21(23,24)25)20(30)29-17-7-8-18(31-3)27-12(17)2/h4-10H,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 450.85 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 155452506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).