5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

C18H18F4N8O2S — CID 118640458

IUPAC5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)s1
InChIInChI=1S/C18H18F4N8O2S/c1-23-16(32)17-28-27-14(33-17)3-2-12(19)8-30-9-13(26-29-30)15(31)25-6-10-4-11(7-24-5-10)18(20,21)22/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,23,32)(H,25,31)
InChIKeyOGLAFTMDRPBWOL-UHFFFAOYSA-N
MW486.46 g/mol
LogP1.80
Rot. Bonds9

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

5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640458) has the molecular formula C18H18F4N8O2S and a molecular weight of 486.46 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640458
Molecular FormulaC18H18F4N8O2S
Molecular Weight486.46 g/mol
Exact Mass486.12
IUPAC Name5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)s1
InChIInChI=1S/C18H18F4N8O2S/c1-23-16(32)17-28-27-14(33-17)3-2-12(19)8-30-9-13(26-29-30)15(31)25-6-10-4-11(7-24-5-10)18(20,21)22/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,23,32)(H,25,31)
InChIKeyOGLAFTMDRPBWOL-UHFFFAOYSA-N
XLogP1.80
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
US10344025, Example 475
CID 118627178
US10344025, Example 489
CID 118640142
US10344025, Example 159
CID 118640299
US10344025, Example 164
CID 118640307
US10344025, Example 131
CID 118640331
US10344025, Example 226
CID 118640352
US10344025, Example 450
CID 118640380
US10344025, Example 235
CID 118640430
US10344025, Example 234
CID 118640434
US10344025, Example 506
CID 118640453

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 118640458) is 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)s1.
What is the InChIKey of 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OGLAFTMDRPBWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N8O2S/c1-23-16(32)17-28-27-14(33-17)3-2-12(19)8-30-9-13(26-29-30)15(31)25-6-10-4-11(7-24-5-10)18(20,21)22/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,23,32)(H,25,31).
What are the key properties of 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 486.46 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).