N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide

C22H15F5N4O2 — CID 66849289

IUPACN-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide
SMILESO=C(NCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12)c1ccccc1
InChIInChI=1S/C22H15F5N4O2/c23-21(24,13-28-19(32)15-4-2-1-3-5-15)20-30-29-18-11-8-16(12-31(18)20)14-6-9-17(10-7-14)33-22(25,26)27/h1-12H,13H2,(H,28,32)
InChIKeyHARLMHCJSKZTLR-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.82
Rot. Bonds6

About N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide

N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide (PubChem CID 66849289) has the molecular formula C22H15F5N4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide
PubChem CID66849289
Molecular FormulaC22H15F5N4O2
Molecular Weight462.38 g/mol
Exact Mass462.11
IUPAC NameN-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide
SMILESO=C(NCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12)c1ccccc1
InChIInChI=1S/C22H15F5N4O2/c23-21(24,13-28-19(32)15-4-2-1-3-5-15)20-30-29-18-11-8-16(12-31(18)20)14-6-9-17(10-7-14)33-22(25,26)27/h1-12H,13H2,(H,28,32)
InChIKeyHARLMHCJSKZTLR-UHFFFAOYSA-N
XLogP4.82
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide?
The IUPAC name of N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide (CID 66849289) is N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide is O=C(NCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12)c1ccccc1.
What is the InChIKey of N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide?
The InChIKey is HARLMHCJSKZTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O2/c23-21(24,13-28-19(32)15-4-2-1-3-5-15)20-30-29-18-11-8-16(12-31(18)20)14-6-9-17(10-7-14)33-22(25,26)27/h1-12H,13H2,(H,28,32).
What are the key properties of N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide?
N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide has a molecular weight of 462.38 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide is sourced from PubChem (CID 66849289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).