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

C24H22F6N10O2 — CID 118646339

IUPACN-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C24H22F6N10O2/c25-23(26,27)15-3-5-31-17(9-15)11-33-21(41)19-13-39(37-35-19)7-1-2-8-40-14-20(36-38-40)22(42)34-12-18-10-16(4-6-32-18)24(28,29)30/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,33,41)(H,34,42)
InChIKeyAZIQURYDUKMARR-UHFFFAOYSA-N
MW596.50 g/mol
LogP3.04
Rot. Bonds11

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

N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118646339) has the molecular formula C24H22F6N10O2 and a molecular weight of 596.50 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118646339
Molecular FormulaC24H22F6N10O2
Molecular Weight596.50 g/mol
Exact Mass596.18
IUPAC NameN-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C24H22F6N10O2/c25-23(26,27)15-3-5-31-17(9-15)11-33-21(41)19-13-39(37-35-19)7-1-2-8-40-14-20(36-38-40)22(42)34-12-18-10-16(4-6-32-18)24(28,29)30/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,33,41)(H,34,42)
InChIKeyAZIQURYDUKMARR-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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118646339) is N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is AZIQURYDUKMARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N10O2/c25-23(26,27)15-3-5-31-17(9-15)11-33-21(41)19-13-39(37-35-19)7-1-2-8-40-14-20(36-38-40)22(42)34-12-18-10-16(4-6-32-18)24(28,29)30/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,33,41)(H,34,42).
What are the key properties of N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).