5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide

C21H13F4N5O2S — CID 58816244

IUPAC5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C21H13F4N5O2S/c22-14-9-12(5-6-16(14)30-11-26-10-27-30)28-19(31)17-7-8-18(33-17)20(32)29-15-4-2-1-3-13(15)21(23,24)25/h1-11H,(H,28,31)(H,29,32)
InChIKeyNZDPPZRQBPLKLQ-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.99
Rot. Bonds5

About 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide

5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide (PubChem CID 58816244) has the molecular formula C21H13F4N5O2S and a molecular weight of 475.43 g/mol. Its IUPAC name is 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide
PubChem CID58816244
Molecular FormulaC21H13F4N5O2S
Molecular Weight475.43 g/mol
Exact Mass475.07
IUPAC Name5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C21H13F4N5O2S/c22-14-9-12(5-6-16(14)30-11-26-10-27-30)28-19(31)17-7-8-18(33-17)20(32)29-15-4-2-1-3-13(15)21(23,24)25/h1-11H,(H,28,31)(H,29,32)
InChIKeyNZDPPZRQBPLKLQ-UHFFFAOYSA-N
XLogP4.99
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-4-methyl-N-[3-(tetrazol-1-yl)phenyl]thiophene-2-carboxamide
CID 9508973
N-[4-(difluoromethylsulfanyl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 17506852
N-{4-[(1H-1,2,4-Triazol-1-YL)methyl]phenyl}thiophene-2-carboxamide
CID 30873241
3-methyl-N-{4-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}thiophene-2-carboxamide
CID 31964658
4-fluoro-N-[3-(tetrazol-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 8107218
2,3-difluoro-N-[4-[3-thiophen-3-yl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]benzamide
CID 11282358
5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-(2-methyl-4-morpholin-4-ylphenyl)thiophene-2,5-dicarboxamide
CID 16037030
5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-[[(3S)-pyrrolidin-3-yl]amino]phenyl]thiophene-2,5-dicarboxamide
CID 16037221
2-N-(2-chlorophenyl)-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 16037225
5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]thiophene-2,5-dicarboxamide
CID 16037226
5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-(2-phenylphenyl)thiophene-2,5-dicarboxamide
CID 58816227
2-N-(2-fluorophenyl)-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816301

Frequently Asked Questions

What is the IUPAC name of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide?
The IUPAC name of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide (CID 58816244) is 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide is O=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide?
The InChIKey is NZDPPZRQBPLKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O2S/c22-14-9-12(5-6-16(14)30-11-26-10-27-30)28-19(31)17-7-8-18(33-17)20(32)29-15-4-2-1-3-13(15)21(23,24)25/h1-11H,(H,28,31)(H,29,32).
What are the key properties of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide?
5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide has a molecular weight of 475.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 58816244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).