N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide

C24H23F4N9O3 — CID 118646330

IUPACN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccn1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C24H23F4N9O3/c25-19-7-6-18(40-24(26,27)28)11-16(19)13-30-23(39)20-14-36(34-32-20)9-3-4-10-37-15-21(33-35-37)31-22(38)12-17-5-1-2-8-29-17/h1-2,5-8,11,14-15H,3-4,9-10,12-13H2,(H,30,39)(H,31,38)
InChIKeyHMJAFQVTXHBNAN-UHFFFAOYSA-N
MW561.50 g/mol
LogP2.89
Rot. Bonds12

About N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118646330) has the molecular formula C24H23F4N9O3 and a molecular weight of 561.50 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118646330
Molecular FormulaC24H23F4N9O3
Molecular Weight561.50 g/mol
Exact Mass561.19
IUPAC NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccn1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C24H23F4N9O3/c25-19-7-6-18(40-24(26,27)28)11-16(19)13-30-23(39)20-14-36(34-32-20)9-3-4-10-37-15-21(33-35-37)31-22(38)12-17-5-1-2-8-29-17/h1-2,5-8,11,14-15H,3-4,9-10,12-13H2,(H,30,39)(H,31,38)
InChIKeyHMJAFQVTXHBNAN-UHFFFAOYSA-N
XLogP2.89
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.50
LogP ≤ 52.89
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-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118646330) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)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-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(Cc1ccccn1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1.
What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is HMJAFQVTXHBNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N9O3/c25-19-7-6-18(40-24(26,27)28)11-16(19)13-30-23(39)20-14-36(34-32-20)9-3-4-10-37-15-21(33-35-37)31-22(38)12-17-5-1-2-8-29-17/h1-2,5-8,11,14-15H,3-4,9-10,12-13H2,(H,30,39)(H,31,38).
What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 561.50 g/mol, XLogP of 2.89, 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-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).