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

C25H21F7N8O2S — CID 118646678

IUPAC5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1cncc(C(F)(F)F)c1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(C(F)(F)F)c3)s2)nn1
InChIInChI=1S/C25H21F7N8O2S/c26-18(12-40-13-19(36-39-40)21(41)34-10-15-7-17(11-33-8-15)25(30,31)32)4-5-20-37-38-23(43-20)22(42)35-9-14-2-1-3-16(6-14)24(27,28)29/h1-3,6-8,11,13,18H,4-5,9-10,12H2,(H,34,41)(H,35,42)
InChIKeyXBJKNMBWOMKMRH-UHFFFAOYSA-N
MW630.55 g/mol
LogP4.39
Rot. Bonds11

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

5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646678) has the molecular formula C25H21F7N8O2S and a molecular weight of 630.55 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethyl)phenyl]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-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118646678
Molecular FormulaC25H21F7N8O2S
Molecular Weight630.55 g/mol
Exact Mass630.14
IUPAC Name5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1cncc(C(F)(F)F)c1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(C(F)(F)F)c3)s2)nn1
InChIInChI=1S/C25H21F7N8O2S/c26-18(12-40-13-19(36-39-40)21(41)34-10-15-7-17(11-33-8-15)25(30,31)32)4-5-20-37-38-23(43-20)22(42)35-9-14-2-1-3-16(6-14)24(27,28)29/h1-3,6-8,11,13,18H,4-5,9-10,12H2,(H,34,41)(H,35,42)
InChIKeyXBJKNMBWOMKMRH-UHFFFAOYSA-N
XLogP4.39
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethyl)phenyl]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-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118646678) is 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethyl)phenyl]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-[[3-(trifluoromethyl)phenyl]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-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1cncc(C(F)(F)F)c1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(C(F)(F)F)c3)s2)nn1.
What is the InChIKey of 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XBJKNMBWOMKMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F7N8O2S/c26-18(12-40-13-19(36-39-40)21(41)34-10-15-7-17(11-33-8-15)25(30,31)32)4-5-20-37-38-23(43-20)22(42)35-9-14-2-1-3-16(6-14)24(27,28)29/h1-3,6-8,11,13,18H,4-5,9-10,12H2,(H,34,41)(H,35,42).
What are the key properties of 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 630.55 g/mol, XLogP of 4.39, 11 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-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).