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

C25H20F8N8O3S — CID 118646446

IUPACN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)s2)nn1
InChIInChI=1S/C25H20F8N8O3S/c26-15(11-41-12-19(37-40-41)21(42)36-10-16-3-1-14(9-34-16)24(28,29)30)2-6-20-38-39-23(45-20)22(43)35-8-13-7-17(4-5-18(13)27)44-25(31,32)33/h1,3-5,7,9,12,15H,2,6,8,10-11H2,(H,35,43)(H,36,42)
InChIKeyLSUDEMLKWSSHGU-UHFFFAOYSA-N
MW664.54 g/mol
LogP4.41
Rot. Bonds12

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

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646446) has the molecular formula C25H20F8N8O3S and a molecular weight of 664.54 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118646446
Molecular FormulaC25H20F8N8O3S
Molecular Weight664.54 g/mol
Exact Mass664.13
IUPAC NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)s2)nn1
InChIInChI=1S/C25H20F8N8O3S/c26-15(11-41-12-19(37-40-41)21(42)36-10-16-3-1-14(9-34-16)24(28,29)30)2-6-20-38-39-23(45-20)22(43)35-8-13-7-17(4-5-18(13)27)44-25(31,32)33/h1,3-5,7,9,12,15H,2,6,8,10-11H2,(H,35,43)(H,36,42)
InChIKeyLSUDEMLKWSSHGU-UHFFFAOYSA-N
XLogP4.41
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 118646446) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(C(F)(F)F)cn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)s2)nn1.
What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LSUDEMLKWSSHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F8N8O3S/c26-15(11-41-12-19(37-40-41)21(42)36-10-16-3-1-14(9-34-16)24(28,29)30)2-6-20-38-39-23(45-20)22(43)35-8-13-7-17(4-5-18(13)27)44-25(31,32)33/h1,3-5,7,9,12,15H,2,6,8,10-11H2,(H,35,43)(H,36,42).
What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 664.54 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).