3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C51H42F9N13O8 — CID 158946498

IUPAC3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(C(=O)O)cc(C(F)(F)F)n3)c2)n1.O=C(O)C(F)(F)F.[C-]#[N+]c1cc(Oc2cccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N7O2.C24H19F3N6O4.C2HF3O2.CH4/c1-14(2)34-13-29-33-22(34)18-8-5-9-20(30-18)32-23(35)15-6-4-7-17(10-15)36-21-12-16(28-3)11-19(31-21)24(25,26)27;1-13(2)33-12-28-32-21(33)17-7-4-8-19(29-17)31-22(34)14-5-3-6-16(9-14)37-20-11-15(23(35)36)10-18(30-20)24(25,26)27;3-2(4,5)1(6)7;/h4-14H,1-2H3,(H,30,32,35);3-13H,1-2H3,(H,35,36)(H,29,31,34);(H,6,7);1H4
InChIKeyIEGKKRFVXRHNFO-UHFFFAOYSA-N
MW1135.96 g/mol
LogP12.28
Rot. Bonds13

About 3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid

3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 158946498) has the molecular formula C51H42F9N13O8 and a molecular weight of 1135.96 g/mol. Its IUPAC name is 3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID158946498
Molecular FormulaC51H42F9N13O8
Molecular Weight1135.96 g/mol
Exact Mass1135.31
IUPAC Name3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(C(=O)O)cc(C(F)(F)F)n3)c2)n1.O=C(O)C(F)(F)F.[C-]#[N+]c1cc(Oc2cccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N7O2.C24H19F3N6O4.C2HF3O2.CH4/c1-14(2)34-13-29-33-22(34)18-8-5-9-20(30-18)32-23(35)15-6-4-7-17(10-15)36-21-12-16(28-3)11-19(31-21)24(25,26)27;1-13(2)33-12-28-32-21(33)17-7-4-8-19(29-17)31-22(34)14-5-3-6-16(9-14)37-20-11-15(23(35)36)10-18(30-20)24(25,26)27;3-2(4,5)1(6)7;/h4-14H,1-2H3,(H,30,32,35);3-13H,1-2H3,(H,35,36)(H,29,31,34);(H,6,7);1H4
InChIKeyIEGKKRFVXRHNFO-UHFFFAOYSA-N
XLogP12.28
TPSA268.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.96
LogP ≤ 512.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid 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

US11345676, Example 24
CID 135347751
US11345676, Example 8
CID 135347903
US11345676, Example 19
CID 135347907
US11345676, Example 3
CID 135347937
US11345676, Example 2
CID 135347967
(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
CID 118624389
2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-5-[5-(trifluoromethyl)pyridin-2-yl]oxybenzamide
CID 135347724
2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide
CID 135347761
[2-[3-[[6-(4-Propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid
CID 135347800
2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide
CID 135347897
6-[4-Fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid
CID 135347946
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide;hydrochloride
CID 135348009

Frequently Asked Questions

What is the IUPAC name of 3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 158946498) is 3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid is C.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(C(=O)O)cc(C(F)(F)F)n3)c2)n1.O=C(O)C(F)(F)F.[C-]#[N+]c1cc(Oc2cccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IEGKKRFVXRHNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O2.C24H19F3N6O4.C2HF3O2.CH4/c1-14(2)34-13-29-33-22(34)18-8-5-9-20(30-18)32-23(35)15-6-4-7-17(10-15)36-21-12-16(28-3)11-19(31-21)24(25,26)27;1-13(2)33-12-28-32-21(33)17-7-4-8-19(29-17)31-22(34)14-5-3-6-16(9-14)37-20-11-15(23(35)36)10-18(30-20)24(25,26)27;3-2(4,5)1(6)7;/h4-14H,1-2H3,(H,30,32,35);3-13H,1-2H3,(H,35,36)(H,29,31,34);(H,6,7);1H4.
What are the key properties of 3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1135.96 g/mol, XLogP of 12.28, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-isocyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158946498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).