2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide

C23H21ClF3N5O2 — CID 45028725

IUPAC2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C23H21ClF3N5O2/c1-32(2)16-7-4-14(5-8-16)13-28-31-22(33)17-9-11-20(23(25,26)27)30-21(17)29-18-12-15(24)6-10-19(18)34-3/h4-13H,1-3H3,(H,29,30)(H,31,33)/b28-13+
InChIKeyDMYRXHJFZJDIBN-XODNFHPESA-N
MW491.90 g/mol
LogP5.34
Rot. Bonds7

About 2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide

2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 45028725) has the molecular formula C23H21ClF3N5O2 and a molecular weight of 491.90 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID45028725
Molecular FormulaC23H21ClF3N5O2
Molecular Weight491.90 g/mol
Exact Mass491.13
IUPAC Name2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C23H21ClF3N5O2/c1-32(2)16-7-4-14(5-8-16)13-28-31-22(33)17-9-11-20(23(25,26)27)30-21(17)29-18-12-15(24)6-10-19(18)34-3/h4-13H,1-3H3,(H,29,30)(H,31,33)/b28-13+
InChIKeyDMYRXHJFZJDIBN-XODNFHPESA-N
XLogP5.34
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 45028725) is 2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is COc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc(N(C)C)cc1.
What is the InChIKey of 2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is DMYRXHJFZJDIBN-XODNFHPESA-N. The full InChI is InChI=1S/C23H21ClF3N5O2/c1-32(2)16-7-4-14(5-8-16)13-28-31-22(33)17-9-11-20(23(25,26)27)30-21(17)29-18-12-15(24)6-10-19(18)34-3/h4-13H,1-3H3,(H,29,30)(H,31,33)/b28-13+.
What are the key properties of 2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 491.90 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 45028725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).