1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C19H19F4N7O2S — CID 139461003

IUPAC1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCC(=O)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nn2)s1
InChIInChI=1S/C19H19F4N7O2S/c1-11(31)25-18-28-27-16(33-18)6-5-14(20)9-30-10-15(26-29-30)17(32)24-8-12-3-2-4-13(7-12)19(21,22)23/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,24,32)(H,25,28,31)
InChIKeyYZCPQFAXCNQEQZ-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.01
Rot. Bonds9

About 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 139461003) has the molecular formula C19H19F4N7O2S and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID139461003
Molecular FormulaC19H19F4N7O2S
Molecular Weight485.47 g/mol
Exact Mass485.13
IUPAC Name1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCC(=O)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nn2)s1
InChIInChI=1S/C19H19F4N7O2S/c1-11(31)25-18-28-27-16(33-18)6-5-14(20)9-30-10-15(26-29-30)17(32)24-8-12-3-2-4-13(7-12)19(21,22)23/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,24,32)(H,25,28,31)
InChIKeyYZCPQFAXCNQEQZ-UHFFFAOYSA-N
XLogP3.01
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[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-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 118640459
5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640453
N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 161084705
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640468
1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-2H-triazole-4-carboxamide
CID 154982658
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 158710662
1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide
CID 118640353
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646559
tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate
CID 118640341

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 139461003) is 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is CC(=O)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nn2)s1.
What is the InChIKey of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is YZCPQFAXCNQEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N7O2S/c1-11(31)25-18-28-27-16(33-18)6-5-14(20)9-30-10-15(26-29-30)17(32)24-8-12-3-2-4-13(7-12)19(21,22)23/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,24,32)(H,25,28,31).
What are the key properties of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 139461003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).