1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide

C18H19F4N9O2 — CID 118627178

IUPAC1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C18H19F4N9O2/c1-23-16(32)14-9-30(28-26-14)5-3-12(19)8-31-10-15(27-29-31)17(33)25-7-13-6-11(2-4-24-13)18(20,21)22/h2,4,6,9-10,12H,3,5,7-8H2,1H3,(H,23,32)(H,25,33)
InChIKeyRUTRGFCXAVAPIA-UHFFFAOYSA-N
MW469.40 g/mol
LogP1.00
Rot. Bonds9

About 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide

1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118627178) has the molecular formula C18H19F4N9O2 and a molecular weight of 469.40 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118627178
Molecular FormulaC18H19F4N9O2
Molecular Weight469.40 g/mol
Exact Mass469.16
IUPAC Name1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C18H19F4N9O2/c1-23-16(32)14-9-30(28-26-14)5-3-12(19)8-31-10-15(27-29-31)17(33)25-7-13-6-11(2-4-24-13)18(20,21)22/h2,4,6,9-10,12H,3,5,7-8H2,1H3,(H,23,32)(H,25,33)
InChIKeyRUTRGFCXAVAPIA-UHFFFAOYSA-N
XLogP1.00
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 6483911
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 644529
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 645167
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
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 650396
2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
CID 155514364
N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(triazol-1-yl)benzamide
CID 155527058
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
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide
CID 56836483
US10344025, Example 489
CID 118640142

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118627178) is 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is RUTRGFCXAVAPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N9O2/c1-23-16(32)14-9-30(28-26-14)5-3-12(19)8-31-10-15(27-29-31)17(33)25-7-13-6-11(2-4-24-13)18(20,21)22/h2,4,6,9-10,12H,3,5,7-8H2,1H3,(H,23,32)(H,25,33).
What are the key properties of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 469.40 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118627178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).