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

C25H23F3N6O2 — CID 177157454

IUPAC4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C)ccc1-c1ccncc1C
InChIInChI=1S/C25H23F3N6O2/c1-15-13-29-11-10-19(15)20-9-8-18(12-21(20)36-3)31-24-32-22(33-34(24)2)16-4-6-17(7-5-16)23(35)30-14-25(26,27)28/h4-13H,14H2,1-3H3,(H,30,35)(H,31,32,33)
InChIKeyQHENFTWXZMMAGY-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.90
Rot. Bonds7

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

4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 177157454) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID177157454
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C)ccc1-c1ccncc1C
InChIInChI=1S/C25H23F3N6O2/c1-15-13-29-11-10-19(15)20-9-8-18(12-21(20)36-3)31-24-32-22(33-34(24)2)16-4-6-17(7-5-16)23(35)30-14-25(26,27)28/h4-13H,14H2,1-3H3,(H,30,35)(H,31,32,33)
InChIKeyQHENFTWXZMMAGY-UHFFFAOYSA-N
XLogP4.90
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 177157454) is 4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2C)ccc1-c1ccncc1C.
What is the InChIKey of 4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is QHENFTWXZMMAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-15-13-29-11-10-19(15)20-9-8-18(12-21(20)36-3)31-24-32-22(33-34(24)2)16-4-6-17(7-5-16)23(35)30-14-25(26,27)28/h4-13H,14H2,1-3H3,(H,30,35)(H,31,32,33).
What are the key properties of 4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 496.49 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methoxy-4-(3-methyl-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 177157454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).