5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide

C22H13ClF3N3O2 — CID 144862877

IUPAC5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(C#Cc2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C22H13ClF3N3O2/c23-19-7-6-15(10-18(19)22(24,25)26)21(31)29-17-3-1-2-13(9-17)4-5-14-8-16(20(27)30)12-28-11-14/h1-3,6-12H,(H2,27,30)(H,29,31)
InChIKeyHWYLRGNCYWXJJS-UHFFFAOYSA-N
MW443.81 g/mol
LogP4.50
Rot. Bonds3

About 5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide

5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 144862877) has the molecular formula C22H13ClF3N3O2 and a molecular weight of 443.81 g/mol. Its IUPAC name is 5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
PubChem CID144862877
Molecular FormulaC22H13ClF3N3O2
Molecular Weight443.81 g/mol
Exact Mass443.06
IUPAC Name5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(C#Cc2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C22H13ClF3N3O2/c23-19-7-6-15(10-18(19)22(24,25)26)21(31)29-17-3-1-2-13(9-17)4-5-14-8-16(20(27)30)12-28-11-14/h1-3,6-12H,(H2,27,30)(H,29,31)
InChIKeyHWYLRGNCYWXJJS-UHFFFAOYSA-N
XLogP4.50
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of 5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 144862877) is 5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide is NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is HWYLRGNCYWXJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N3O2/c23-19-7-6-15(10-18(19)22(24,25)26)21(31)29-17-3-1-2-13(9-17)4-5-14-8-16(20(27)30)12-28-11-14/h1-3,6-12H,(H2,27,30)(H,29,31).
What are the key properties of 5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?
5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 443.81 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 144862877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).