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

C24H24F3N7O4 — CID 122182989

IUPACN-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide
SMILESCOc1cc(NCc2cn(CC(=O)Nc3c(-c4ccccc4)n[nH]c3C(F)(F)F)nn2)cc(OC)c1OC
InChIInChI=1S/C24H24F3N7O4/c1-36-17-9-15(10-18(37-2)22(17)38-3)28-11-16-12-34(33-30-16)13-19(35)29-21-20(14-7-5-4-6-8-14)31-32-23(21)24(25,26)27/h4-10,12,28H,11,13H2,1-3H3,(H,29,35)(H,31,32)
InChIKeyWRCQWPJOTSYFNW-UHFFFAOYSA-N
MW531.50 g/mol
LogP3.96
Rot. Bonds10

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

N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide (PubChem CID 122182989) has the molecular formula C24H24F3N7O4 and a molecular weight of 531.50 g/mol. Its IUPAC name is N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide
PubChem CID122182989
Molecular FormulaC24H24F3N7O4
Molecular Weight531.50 g/mol
Exact Mass531.18
IUPAC NameN-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide
SMILESCOc1cc(NCc2cn(CC(=O)Nc3c(-c4ccccc4)n[nH]c3C(F)(F)F)nn2)cc(OC)c1OC
InChIInChI=1S/C24H24F3N7O4/c1-36-17-9-15(10-18(37-2)22(17)38-3)28-11-16-12-34(33-30-16)13-19(35)29-21-20(14-7-5-4-6-8-14)31-32-23(21)24(25,26)27/h4-10,12,28H,11,13H2,1-3H3,(H,29,35)(H,31,32)
InChIKeyWRCQWPJOTSYFNW-UHFFFAOYSA-N
XLogP3.96
TPSA128.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide?
The IUPAC name of N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide (CID 122182989) is N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide?
The canonical SMILES for N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide is COc1cc(NCc2cn(CC(=O)Nc3c(-c4ccccc4)n[nH]c3C(F)(F)F)nn2)cc(OC)c1OC.
What is the InChIKey of N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide?
The InChIKey is WRCQWPJOTSYFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O4/c1-36-17-9-15(10-18(37-2)22(17)38-3)28-11-16-12-34(33-30-16)13-19(35)29-21-20(14-7-5-4-6-8-14)31-32-23(21)24(25,26)27/h4-10,12,28H,11,13H2,1-3H3,(H,29,35)(H,31,32).
What are the key properties of N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide?
N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide has a molecular weight of 531.50 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-[4-[(3,4,5-trimethoxyanilino)methyl]triazol-1-yl]acetamide is sourced from PubChem (CID 122182989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).