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

C18H19F4N7O2S — CID 144992679

IUPAC1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide
SMILESCC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCC3=NC=CC(C(F)(F)F)C3)nn2)s1
InChIInChI=1S/C18H19F4N7O2S/c1-10(30)17-27-26-15(32-17)3-2-12(19)8-29-9-14(25-28-29)16(31)24-7-13-6-11(4-5-23-13)18(20,21)22/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,24,31)
InChIKeyPFWXFIPUTBGEIS-UHFFFAOYSA-N
MW473.46 g/mol
LogP2.57
Rot. Bonds9

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

1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 144992679) has the molecular formula C18H19F4N7O2S and a molecular weight of 473.46 g/mol. Its IUPAC name is 1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide
PubChem CID144992679
Molecular FormulaC18H19F4N7O2S
Molecular Weight473.46 g/mol
Exact Mass473.13
IUPAC Name1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide
SMILESCC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCC3=NC=CC(C(F)(F)F)C3)nn2)s1
InChIInChI=1S/C18H19F4N7O2S/c1-10(30)17-27-26-15(32-17)3-2-12(19)8-29-9-14(25-28-29)16(31)24-7-13-6-11(4-5-23-13)18(20,21)22/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,24,31)
InChIKeyPFWXFIPUTBGEIS-UHFFFAOYSA-N
XLogP2.57
TPSA115.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide (CID 144992679) is 1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide is CC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCC3=NC=CC(C(F)(F)F)C3)nn2)s1.
What is the InChIKey of 1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is PFWXFIPUTBGEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N7O2S/c1-10(30)17-27-26-15(32-17)3-2-12(19)8-29-9-14(25-28-29)16(31)24-7-13-6-11(4-5-23-13)18(20,21)22/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,24,31).
What are the key properties of 1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide?
1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-acetyl-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-3,4-dihydropyridin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 144992679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).