2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C23H17F5N6O — CID 177157620

IUPAC2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(F)c2)nc1Nc1ccc(-c2ccncc2F)cc1
InChIInChI=1S/C23H17F5N6O/c1-34-22(31-15-5-2-13(3-6-15)16-8-9-29-11-19(16)25)32-20(33-34)14-4-7-17(18(24)10-14)21(35)30-12-23(26,27)28/h2-11H,12H2,1H3,(H,30,35)(H,31,32,33)
InChIKeyAVTAZDKNKQBFKN-UHFFFAOYSA-N
MW488.42 g/mol
LogP4.86
Rot. Bonds6

About 2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 177157620) has the molecular formula C23H17F5N6O and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID177157620
Molecular FormulaC23H17F5N6O
Molecular Weight488.42 g/mol
Exact Mass488.14
IUPAC Name2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(F)c2)nc1Nc1ccc(-c2ccncc2F)cc1
InChIInChI=1S/C23H17F5N6O/c1-34-22(31-15-5-2-13(3-6-15)16-8-9-29-11-19(16)25)32-20(33-34)14-4-7-17(18(24)10-14)21(35)30-12-23(26,27)28/h2-11H,12H2,1H3,(H,30,35)(H,31,32,33)
InChIKeyAVTAZDKNKQBFKN-UHFFFAOYSA-N
XLogP4.86
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 177157620) is 2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is Cn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(F)c2)nc1Nc1ccc(-c2ccncc2F)cc1.
What is the InChIKey of 2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is AVTAZDKNKQBFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N6O/c1-34-22(31-15-5-2-13(3-6-15)16-8-9-29-11-19(16)25)32-20(33-34)14-4-7-17(18(24)10-14)21(35)30-12-23(26,27)28/h2-11H,12H2,1H3,(H,30,35)(H,31,32,33).
What are the key properties of 2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 488.42 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 177157620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).