5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C27H26F4N8O2S — CID 118646662

IUPAC5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(C2CC2)nc1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(C(F)(F)F)c3)s2)nn1
InChIInChI=1S/C27H26F4N8O2S/c28-20(14-39-15-22(35-38-39)24(40)33-13-17-4-8-21(32-12-17)18-5-6-18)7-9-23-36-37-26(42-23)25(41)34-11-16-2-1-3-19(10-16)27(29,30)31/h1-4,8,10,12,15,18,20H,5-7,9,11,13-14H2,(H,33,40)(H,34,41)
InChIKeyBLRZQLGRZIPJNF-UHFFFAOYSA-N
MW602.62 g/mol
LogP4.25
Rot. Bonds12

About 5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646662) has the molecular formula C27H26F4N8O2S and a molecular weight of 602.62 g/mol. Its IUPAC name is 5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118646662
Molecular FormulaC27H26F4N8O2S
Molecular Weight602.62 g/mol
Exact Mass602.18
IUPAC Name5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(C2CC2)nc1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(C(F)(F)F)c3)s2)nn1
InChIInChI=1S/C27H26F4N8O2S/c28-20(14-39-15-22(35-38-39)24(40)33-13-17-4-8-21(32-12-17)18-5-6-18)7-9-23-36-37-26(42-23)25(41)34-11-16-2-1-3-19(10-16)27(29,30)31/h1-4,8,10,12,15,18,20H,5-7,9,11,13-14H2,(H,33,40)(H,34,41)
InChIKeyBLRZQLGRZIPJNF-UHFFFAOYSA-N
XLogP4.25
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118646662) is 5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(C2CC2)nc1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(C(F)(F)F)c3)s2)nn1.
What is the InChIKey of 5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BLRZQLGRZIPJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N8O2S/c28-20(14-39-15-22(35-38-39)24(40)33-13-17-4-8-21(32-12-17)18-5-6-18)7-9-23-36-37-26(42-23)25(41)34-11-16-2-1-3-19(10-16)27(29,30)31/h1-4,8,10,12,15,18,20H,5-7,9,11,13-14H2,(H,33,40)(H,34,41).
What are the key properties of 5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 602.62 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(6-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).