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

C25H25F4N9O3 — CID 118640609

IUPACN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESCc1ccc(CC(=O)Nc2cn(CCCCn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C25H25F4N9O3/c1-16-4-5-17(12-30-16)10-23(39)32-22-15-38(36-34-22)9-3-2-8-37-14-21(33-35-37)24(40)31-13-18-11-19(6-7-20(18)26)41-25(27,28)29/h4-7,11-12,14-15H,2-3,8-10,13H2,1H3,(H,31,40)(H,32,39)
InChIKeyFAFRHNGTIVOBOQ-UHFFFAOYSA-N
MW575.53 g/mol
LogP3.20
Rot. Bonds12

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

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640609) has the molecular formula C25H25F4N9O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118640609
Molecular FormulaC25H25F4N9O3
Molecular Weight575.53 g/mol
Exact Mass575.20
IUPAC NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESCc1ccc(CC(=O)Nc2cn(CCCCn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C25H25F4N9O3/c1-16-4-5-17(12-30-16)10-23(39)32-22-15-38(36-34-22)9-3-2-8-37-14-21(33-35-37)24(40)31-13-18-11-19(6-7-20(18)26)41-25(27,28)29/h4-7,11-12,14-15H,2-3,8-10,13H2,1H3,(H,31,40)(H,32,39)
InChIKeyFAFRHNGTIVOBOQ-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640609) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is Cc1ccc(CC(=O)Nc2cn(CCCCn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1.
What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is FAFRHNGTIVOBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N9O3/c1-16-4-5-17(12-30-16)10-23(39)32-22-15-38(36-34-22)9-3-2-8-37-14-21(33-35-37)24(40)31-13-18-11-19(6-7-20(18)26)41-25(27,28)29/h4-7,11-12,14-15H,2-3,8-10,13H2,1H3,(H,31,40)(H,32,39).
What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]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 N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).