1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C25H26F3N9O3 — CID 118640282

IUPAC1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)nn2)cn1
InChIInChI=1S/C25H26F3N9O3/c1-17-7-8-19(13-29-17)14-31-24(39)22-16-37(35-33-22)10-3-2-9-36-15-21(32-34-36)23(38)30-12-18-5-4-6-20(11-18)40-25(26,27)28/h4-8,11,13,15-16H,2-3,9-10,12,14H2,1H3,(H,30,38)(H,31,39)
InChIKeyJZESLBAXTMXNIR-UHFFFAOYSA-N
MW557.54 g/mol
LogP2.81
Rot. Bonds12

About 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640282) has the molecular formula C25H26F3N9O3 and a molecular weight of 557.54 g/mol. Its IUPAC name is 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118640282
Molecular FormulaC25H26F3N9O3
Molecular Weight557.54 g/mol
Exact Mass557.21
IUPAC Name1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)nn2)cn1
InChIInChI=1S/C25H26F3N9O3/c1-17-7-8-19(13-29-17)14-31-24(39)22-16-37(35-33-22)10-3-2-9-36-15-21(32-34-36)23(38)30-12-18-5-4-6-20(11-18)40-25(26,27)28/h4-8,11,13,15-16H,2-3,9-10,12,14H2,1H3,(H,30,38)(H,31,39)
InChIKeyJZESLBAXTMXNIR-UHFFFAOYSA-N
XLogP2.81
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(pyridin-4-ylmethylamino)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44439466
N-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 3230999
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-2-carboxamide
CID 44218487
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methoxy-2-(triazol-2-yl)benzamide
CID 57389318
N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide
CID 71544130
US10344025, Example 192
CID 118626789
US10344025, Example 65
CID 118640428
US10344025, Example 169
CID 118640559
1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide
CID 73426214
N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyrazine-2-carboxamide
CID 89463235
US10344025, Example 332
CID 118627254
US10344025, Example 80
CID 118627259

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640282) is 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)nn2)cn1.
What is the InChIKey of 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is JZESLBAXTMXNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N9O3/c1-17-7-8-19(13-29-17)14-31-24(39)22-16-37(35-33-22)10-3-2-9-36-15-21(32-34-36)23(38)30-12-18-5-4-6-20(11-18)40-25(26,27)28/h4-8,11,13,15-16H,2-3,9-10,12,14H2,1H3,(H,30,38)(H,31,39).
What are the key properties of 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 557.54 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).