2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide

C20H11F5N4OS — CID 11282358

IUPAC2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-n2c(-c3ccsc3)nnc2C(F)(F)F)cc1)c1cccc(F)c1F
InChIInChI=1S/C20H11F5N4OS/c21-15-3-1-2-14(16(15)22)18(30)26-12-4-6-13(7-5-12)29-17(11-8-9-31-10-11)27-28-19(29)20(23,24)25/h1-10H,(H,26,30)
InChIKeyHDLANTLODKXVBM-UHFFFAOYSA-N
MW450.39 g/mol
LogP5.55
Rot. Bonds4

About 2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide

2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide (PubChem CID 11282358) has the molecular formula C20H11F5N4OS and a molecular weight of 450.39 g/mol. Its IUPAC name is 2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide
PubChem CID11282358
Molecular FormulaC20H11F5N4OS
Molecular Weight450.39 g/mol
Exact Mass450.06
IUPAC Name2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-n2c(-c3ccsc3)nnc2C(F)(F)F)cc1)c1cccc(F)c1F
InChIInChI=1S/C20H11F5N4OS/c21-15-3-1-2-14(16(15)22)18(30)26-12-4-6-13(7-5-12)29-17(11-8-9-31-10-11)27-28-19(29)20(23,24)25/h1-10H,(H,26,30)
InChIKeyHDLANTLODKXVBM-UHFFFAOYSA-N
XLogP5.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide?
The IUPAC name of 2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide (CID 11282358) is 2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide?
The canonical SMILES for 2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide is O=C(Nc1ccc(-n2c(-c3ccsc3)nnc2C(F)(F)F)cc1)c1cccc(F)c1F.
What is the InChIKey of 2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide?
The InChIKey is HDLANTLODKXVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F5N4OS/c21-15-3-1-2-14(16(15)22)18(30)26-12-4-6-13(7-5-12)29-17(11-8-9-31-10-11)27-28-19(29)20(23,24)25/h1-10H,(H,26,30).
What are the key properties of 2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide?
2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide has a molecular weight of 450.39 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 11282358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).