N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide

C22H20F3N7O — CID 90276900

IUPACN-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(F)(F)F)cc1C(=O)Nc1cnc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C22H20F3N7O/c1-12-5-6-15(22(23,24)25)7-17(12)21(33)28-16-8-20(13(2)26-9-16)32-11-19(29-30-32)18-10-27-31(4)14(18)3/h5-11H,1-4H3,(H,28,33)
InChIKeyBTLGWKZIMYAXIZ-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.26
Rot. Bonds4

About N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide

N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide (PubChem CID 90276900) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide
PubChem CID90276900
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC NameN-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(F)(F)F)cc1C(=O)Nc1cnc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C22H20F3N7O/c1-12-5-6-15(22(23,24)25)7-17(12)21(33)28-16-8-20(13(2)26-9-16)32-11-19(29-30-32)18-10-27-31(4)14(18)3/h5-11H,1-4H3,(H,28,33)
InChIKeyBTLGWKZIMYAXIZ-UHFFFAOYSA-N
XLogP4.26
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide (CID 90276900) is N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide is Cc1ccc(C(F)(F)F)cc1C(=O)Nc1cnc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is BTLGWKZIMYAXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-12-5-6-15(22(23,24)25)7-17(12)21(33)28-16-8-20(13(2)26-9-16)32-11-19(29-30-32)18-10-27-31(4)14(18)3/h5-11H,1-4H3,(H,28,33).
What are the key properties of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide?
N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 455.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-2-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90276900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).