2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide

C22H20F3N7O2 — CID 122182987

IUPAC2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
SMILESCOc1cccc(NCc2cn(CC(=O)Nc3c(-c4ccccc4)n[nH]c3C(F)(F)F)nn2)c1
InChIInChI=1S/C22H20F3N7O2/c1-34-17-9-5-8-15(10-17)26-11-16-12-32(31-28-16)13-18(33)27-20-19(14-6-3-2-4-7-14)29-30-21(20)22(23,24)25/h2-10,12,26H,11,13H2,1H3,(H,27,33)(H,29,30)
InChIKeyGTCLAOYYNXUHLS-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.95
Rot. Bonds8

About 2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide

2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide (PubChem CID 122182987) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
PubChem CID122182987
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
SMILESCOc1cccc(NCc2cn(CC(=O)Nc3c(-c4ccccc4)n[nH]c3C(F)(F)F)nn2)c1
InChIInChI=1S/C22H20F3N7O2/c1-34-17-9-5-8-15(10-17)26-11-16-12-32(31-28-16)13-18(33)27-20-19(14-6-3-2-4-7-14)29-30-21(20)22(23,24)25/h2-10,12,26H,11,13H2,1H3,(H,27,33)(H,29,30)
InChIKeyGTCLAOYYNXUHLS-UHFFFAOYSA-N
XLogP3.95
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide?
The IUPAC name of 2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide (CID 122182987) is 2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide is COc1cccc(NCc2cn(CC(=O)Nc3c(-c4ccccc4)n[nH]c3C(F)(F)F)nn2)c1.
What is the InChIKey of 2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide?
The InChIKey is GTCLAOYYNXUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-34-17-9-5-8-15(10-17)26-11-16-12-32(31-28-16)13-18(33)27-20-19(14-6-3-2-4-7-14)29-30-21(20)22(23,24)25/h2-10,12,26H,11,13H2,1H3,(H,27,33)(H,29,30).
What are the key properties of 2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide?
2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide has a molecular weight of 471.44 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxyanilino)methyl]triazol-1-yl]-N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide is sourced from PubChem (CID 122182987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).