1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide

C24H22Cl2F2N8O2 — CID 118640378

IUPAC1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1
InChIInChI=1S/C24H22Cl2F2N8O2/c25-17-3-5-19(27)15(9-17)11-23(37)30-22-14-36(34-32-22)8-2-1-7-35-13-21(31-33-35)24(38)29-12-16-10-18(26)4-6-20(16)28/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,29,38)(H,30,37)
InChIKeyDPNMTJJUHYTTJI-UHFFFAOYSA-N
MW563.40 g/mol
LogP4.05
Rot. Bonds11

About 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide

1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 118640378) has the molecular formula C24H22Cl2F2N8O2 and a molecular weight of 563.40 g/mol. Its IUPAC name is 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID118640378
Molecular FormulaC24H22Cl2F2N8O2
Molecular Weight563.40 g/mol
Exact Mass562.12
IUPAC Name1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1
InChIInChI=1S/C24H22Cl2F2N8O2/c25-17-3-5-19(27)15(9-17)11-23(37)30-22-14-36(34-32-22)8-2-1-7-35-13-21(31-33-35)24(38)29-12-16-10-18(26)4-6-20(16)28/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,29,38)(H,30,37)
InChIKeyDPNMTJJUHYTTJI-UHFFFAOYSA-N
XLogP4.05
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US10344025, Example 338
CID 118640316
US10344025, Example 180
CID 118640580
US10344025, Example 359
CID 118640616
US10344025, Example 366
CID 118640621
US10344025, Example 349
CID 118640761
US10344025, Example 352
CID 118640985
US10344025, Example 385
CID 118646298
US10344025, Example 388
CID 118646342
US10344025, Example 386
CID 118646450
US10344025, Example 387
CID 118646603
US10344025, Example 355
CID 118646605
US10344025, Example 336
CID 118646646

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide (CID 118640378) is 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide is O=C(Cc1cc(Cl)ccc1F)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1.
What is the InChIKey of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is DPNMTJJUHYTTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F2N8O2/c25-17-3-5-19(27)15(9-17)11-23(37)30-22-14-36(34-32-22)8-2-1-7-35-13-21(31-33-35)24(38)29-12-16-10-18(26)4-6-20(16)28/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,29,38)(H,30,37).
What are the key properties of 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide?
1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 563.40 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).