1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

C25H25F4N9O3 — CID 118640362

IUPAC1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CCCCn3cc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C25H25F4N9O3/c1-16-4-5-17(12-30-16)13-31-24(40)21-14-37(35-33-21)8-2-3-9-38-15-22(34-36-38)32-23(39)11-18-10-19(6-7-20(18)26)41-25(27,28)29/h4-7,10,12,14-15H,2-3,8-9,11,13H2,1H3,(H,31,40)(H,32,39)
InChIKeyHYIMXDKCHIKMKI-UHFFFAOYSA-N
MW575.53 g/mol
LogP3.20
Rot. Bonds12

About 1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118640362) has the molecular formula C25H25F4N9O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is 1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118640362
Molecular FormulaC25H25F4N9O3
Molecular Weight575.53 g/mol
Exact Mass575.20
IUPAC Name1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CCCCn3cc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C25H25F4N9O3/c1-16-4-5-17(12-30-16)13-31-24(40)21-14-37(35-33-21)8-2-3-9-38-15-22(34-36-38)32-23(39)11-18-10-19(6-7-20(18)26)41-25(27,28)29/h4-7,10,12,14-15H,2-3,8-9,11,13H2,1H3,(H,31,40)(H,32,39)
InChIKeyHYIMXDKCHIKMKI-UHFFFAOYSA-N
XLogP3.20
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide with MolForge

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Related Compounds

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118627280
US10344025, Example 255
CID 118627264
Glutaminase-IN-1
CID 137319720
US10344025, Example 192
CID 118626789
US10344025, Example 261
CID 118626792
US10344025, Example 272
CID 118626799
US10344025, Example 157
CID 118640266
US10344025, Example 225
CID 118640350
US10344025, Example 169
CID 118640559
US10344025, Example 526
CID 118640645
US10344025, Example 529
CID 118640647
US10344025, Example 551
CID 118641004

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (CID 118640362) is 1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CCCCn3cc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1.
What is the InChIKey of 1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is HYIMXDKCHIKMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N9O3/c1-16-4-5-17(12-30-16)13-31-24(40)21-14-37(35-33-21)8-2-3-9-38-15-22(34-36-38)32-23(39)11-18-10-19(6-7-20(18)26)41-25(27,28)29/h4-7,10,12,14-15H,2-3,8-9,11,13H2,1H3,(H,31,40)(H,32,39).
What are the key properties of 1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 575.53 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).