3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide

C21H14Cl2F3N3O4 — CID 163301166

IUPAC3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(Nc1cnccc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H14Cl2F3N3O4/c22-14-7-12(8-15(23)18(14)30)19(31)29-16-10-27-6-5-13(16)20(32)28-9-11-3-1-2-4-17(11)33-21(24,25)26/h1-8,10,30H,9H2,(H,28,32)(H,29,31)
InChIKeyBWHHZTXMCQIAFM-UHFFFAOYSA-N
MW500.26 g/mol
LogP5.17
Rot. Bonds6

About 3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide

3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 163301166) has the molecular formula C21H14Cl2F3N3O4 and a molecular weight of 500.26 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
PubChem CID163301166
Molecular FormulaC21H14Cl2F3N3O4
Molecular Weight500.26 g/mol
Exact Mass499.03
IUPAC Name3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(Nc1cnccc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H14Cl2F3N3O4/c22-14-7-12(8-15(23)18(14)30)19(31)29-16-10-27-6-5-13(16)20(32)28-9-11-3-1-2-4-17(11)33-21(24,25)26/h1-8,10,30H,9H2,(H,28,32)(H,29,31)
InChIKeyBWHHZTXMCQIAFM-UHFFFAOYSA-N
XLogP5.17
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.26
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide (CID 163301166) is 3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide is O=C(Nc1cnccc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is BWHHZTXMCQIAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N3O4/c22-14-7-12(8-15(23)18(14)30)19(31)29-16-10-27-6-5-13(16)20(32)28-9-11-3-1-2-4-17(11)33-21(24,25)26/h1-8,10,30H,9H2,(H,28,32)(H,29,31).
What are the key properties of 3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide?
3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 500.26 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-hydroxybenzoyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 163301166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).