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

C19H19F4N7O3S — CID 118640459

IUPAC5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1
InChIInChI=1S/C19H19F4N7O3S/c1-24-17(32)18-28-27-15(34-18)6-5-12(20)9-30-10-14(26-29-30)16(31)25-8-11-3-2-4-13(7-11)33-19(21,22)23/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,24,32)(H,25,31)
InChIKeyVKZHFPBDWGCJRY-UHFFFAOYSA-N
MW501.47 g/mol
LogP2.29
Rot. Bonds10

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

5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640459) has the molecular formula C19H19F4N7O3S and a molecular weight of 501.47 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640459
Molecular FormulaC19H19F4N7O3S
Molecular Weight501.47 g/mol
Exact Mass501.12
IUPAC Name5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1
InChIInChI=1S/C19H19F4N7O3S/c1-24-17(32)18-28-27-15(34-18)6-5-12(20)9-30-10-14(26-29-30)16(31)25-8-11-3-2-4-13(7-11)33-19(21,22)23/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,24,32)(H,25,31)
InChIKeyVKZHFPBDWGCJRY-UHFFFAOYSA-N
XLogP2.29
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 154982576
5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118653268
N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
CID 154982659
N-[(1-acetylazetidin-3-yl)methyl]-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 146527233
1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640398
3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid
CID 118640306
1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 139461003
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640468
N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 146527547
5-[4-[4-(benzylcarbamoyl)triazol-1-yl]butyl]-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide;5-[4-[4-(benzylcarbamoyl)triazol-1-yl]butyl]-N-propyl-1,3,4-thiadiazole-2-carboxamide;5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide;5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide;N-(2-methylpropyl)-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-propyl-5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 157489921
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 162124818

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 118640459) is 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1.
What is the InChIKey of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VKZHFPBDWGCJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N7O3S/c1-24-17(32)18-28-27-15(34-18)6-5-12(20)9-30-10-14(26-29-30)16(31)25-8-11-3-2-4-13(7-11)33-19(21,22)23/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,24,32)(H,25,31).
What are the key properties of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 2.29, 10 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-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).