1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide

C21H17F2N5O2 — CID 51133166

IUPAC1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCc2coc(-c3ccc(F)cc3)n2)nn1-c1ccc(F)cc1
InChIInChI=1S/C21H17F2N5O2/c1-13-25-19(27-28(13)18-8-6-16(23)7-9-18)20(29)24-11-10-17-12-30-21(26-17)14-2-4-15(22)5-3-14/h2-9,12H,10-11H2,1H3,(H,24,29)
InChIKeyRIHHWGUGGQALQF-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.48
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 51133166) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID51133166
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCc2coc(-c3ccc(F)cc3)n2)nn1-c1ccc(F)cc1
InChIInChI=1S/C21H17F2N5O2/c1-13-25-19(27-28(13)18-8-6-16(23)7-9-18)20(29)24-11-10-17-12-30-21(26-17)14-2-4-15(22)5-3-14/h2-9,12H,10-11H2,1H3,(H,24,29)
InChIKeyRIHHWGUGGQALQF-UHFFFAOYSA-N
XLogP3.48
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 51133166) is 1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCCc2coc(-c3ccc(F)cc3)n2)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is RIHHWGUGGQALQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-13-25-19(27-28(13)18-8-6-16(23)7-9-18)20(29)24-11-10-17-12-30-21(26-17)14-2-4-15(22)5-3-14/h2-9,12H,10-11H2,1H3,(H,24,29).
What are the key properties of 1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 51133166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).