N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C24H22F6N10O2 — CID 118646486

IUPACN-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cncc(C(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)n3)nn2)nn1
InChIInChI=1S/C24H22F6N10O2/c25-23(26,27)16-8-15(9-31-11-16)10-32-21(41)18-13-39(37-35-18)6-1-2-7-40-14-19(36-38-40)22(42)33-12-17-4-3-5-20(34-17)24(28,29)30/h3-5,8-9,11,13-14H,1-2,6-7,10,12H2,(H,32,41)(H,33,42)
InChIKeyKLXZHBAOYTZQAE-UHFFFAOYSA-N
MW596.50 g/mol
LogP3.04
Rot. Bonds11

About N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118646486) has the molecular formula C24H22F6N10O2 and a molecular weight of 596.50 g/mol. Its IUPAC name is N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118646486
Molecular FormulaC24H22F6N10O2
Molecular Weight596.50 g/mol
Exact Mass596.18
IUPAC NameN-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cncc(C(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)n3)nn2)nn1
InChIInChI=1S/C24H22F6N10O2/c25-23(26,27)16-8-15(9-31-11-16)10-32-21(41)18-13-39(37-35-18)6-1-2-7-40-14-19(36-38-40)22(42)33-12-17-4-3-5-20(34-17)24(28,29)30/h3-5,8-9,11,13-14H,1-2,6-7,10,12H2,(H,32,41)(H,33,42)
InChIKeyKLXZHBAOYTZQAE-UHFFFAOYSA-N
XLogP3.04
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118646486) is N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cncc(C(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)n3)nn2)nn1.
What is the InChIKey of N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is KLXZHBAOYTZQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N10O2/c25-23(26,27)16-8-15(9-31-11-16)10-32-21(41)18-13-39(37-35-18)6-1-2-7-40-14-19(36-38-40)22(42)33-12-17-4-3-5-20(34-17)24(28,29)30/h3-5,8-9,11,13-14H,1-2,6-7,10,12H2,(H,32,41)(H,33,42).
What are the key properties of N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 596.50 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).