N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine

C21H19F4N7O — CID 67609354

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine
SMILESCOc1nc(-c2nc(N(C)c3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H19F4N7O/c1-12-10-32(11-26-12)16-8-7-15(27-19(16)33-4)18-28-20(31(3)29-18)30(2)17-9-13(21(23,24)25)5-6-14(17)22/h5-11H,1-4H3
InChIKeyLFNYDYHSALHHHD-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.31
Rot. Bonds5

About N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine

N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine (PubChem CID 67609354) has the molecular formula C21H19F4N7O and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine
PubChem CID67609354
Molecular FormulaC21H19F4N7O
Molecular Weight461.42 g/mol
Exact Mass461.16
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine
SMILESCOc1nc(-c2nc(N(C)c3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H19F4N7O/c1-12-10-32(11-26-12)16-8-7-15(27-19(16)33-4)18-28-20(31(3)29-18)30(2)17-9-13(21(23,24)25)5-6-14(17)22/h5-11H,1-4H3
InChIKeyLFNYDYHSALHHHD-UHFFFAOYSA-N
XLogP4.31
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine (CID 67609354) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine is COc1nc(-c2nc(N(C)c3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is LFNYDYHSALHHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7O/c1-12-10-32(11-26-12)16-8-7-15(27-19(16)33-4)18-28-20(31(3)29-18)30(2)17-9-13(21(23,24)25)5-6-14(17)22/h5-11H,1-4H3.
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 461.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N,2-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 67609354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).