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

C24H23ClF3N9O2 — CID 118646346

IUPACN-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cn(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C24H23ClF3N9O2/c25-18-5-3-4-16(10-18)12-30-22(38)20-14-36(34-32-20)8-1-2-9-37-15-21(33-35-37)23(39)31-13-19-11-17(6-7-29-19)24(26,27)28/h3-7,10-11,14-15H,1-2,8-9,12-13H2,(H,30,38)(H,31,39)
InChIKeySAHBNRFERFGUIS-UHFFFAOYSA-N
MW561.96 g/mol
LogP3.28
Rot. Bonds11

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

N-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118646346) has the molecular formula C24H23ClF3N9O2 and a molecular weight of 561.96 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118646346
Molecular FormulaC24H23ClF3N9O2
Molecular Weight561.96 g/mol
Exact Mass561.16
IUPAC NameN-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cn(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C24H23ClF3N9O2/c25-18-5-3-4-16(10-18)12-30-22(38)20-14-36(34-32-20)8-1-2-9-37-15-21(33-35-37)23(39)31-13-19-11-17(6-7-29-19)24(26,27)28/h3-7,10-11,14-15H,1-2,8-9,12-13H2,(H,30,38)(H,31,39)
InChIKeySAHBNRFERFGUIS-UHFFFAOYSA-N
XLogP3.28
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.96
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(3-chlorophenyl)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

Related Compounds

1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 644529
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 647546
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 649335
N-benzyl-1-[4-[4-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 155550005
N-[[3-(trifluoromethyl)phenyl]methyl]-1-[4-[4-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 155565966
5-[1-[(3S,5S)-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CID 168271725
5-[1-[(3S,5S)-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-N-cyclopropylpyridine-3-carboxamide
CID 168288349
5-[1-[(3S,5S)-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]-N,N-diethylpyridine-3-carboxamide
CID 168294358
(2S,4R)-N-(3-chloro-2-fluorobenzyl)-4-fluoro-1-(2-(3-(1-fluorovinyl)-1H-pyrazolo[3,4-c]pyridin-1-yl)acetyl)pyrrolidine-2-carboxamide
CID 118323402
US10344025, Example 475
CID 118627178
US10344025, Example 129
CID 118640291
US10344025, Example 159
CID 118640299

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118646346) is N-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cccc(Cl)c1)c1cn(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is SAHBNRFERFGUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N9O2/c25-18-5-3-4-16(10-18)12-30-22(38)20-14-36(34-32-20)8-1-2-9-37-15-21(33-35-37)23(39)31-13-19-11-17(6-7-29-19)24(26,27)28/h3-7,10-11,14-15H,1-2,8-9,12-13H2,(H,30,38)(H,31,39).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 561.96 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).