1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide

C25H24F4N8O4S — CID 118646619

IUPAC1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCOc1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1
InChIInChI=1S/C25H24F4N8O4S/c1-40-19-8-16(10-30-12-19)11-31-23(39)20-14-37(36-33-20)13-17(26)5-6-22-34-35-24(42-22)32-21(38)9-15-3-2-4-18(7-15)41-25(27,28)29/h2-4,7-8,10,12,14,17H,5-6,9,11,13H2,1H3,(H,31,39)(H,32,35,38)
InChIKeyUXNCEJFSIDJBOB-UHFFFAOYSA-N
MW608.58 g/mol
LogP3.51
Rot. Bonds13

About 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide

1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118646619) has the molecular formula C25H24F4N8O4S and a molecular weight of 608.58 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118646619
Molecular FormulaC25H24F4N8O4S
Molecular Weight608.58 g/mol
Exact Mass608.16
IUPAC Name1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCOc1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1
InChIInChI=1S/C25H24F4N8O4S/c1-40-19-8-16(10-30-12-19)11-31-23(39)20-14-37(36-33-20)13-17(26)5-6-22-34-35-24(42-22)32-21(38)9-15-3-2-4-18(7-15)41-25(27,28)29/h2-4,7-8,10,12,14,17H,5-6,9,11,13H2,1H3,(H,31,39)(H,32,35,38)
InChIKeyUXNCEJFSIDJBOB-UHFFFAOYSA-N
XLogP3.51
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.58
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide (CID 118646619) is 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide is COc1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1.
What is the InChIKey of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is UXNCEJFSIDJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O4S/c1-40-19-8-16(10-30-12-19)11-31-23(39)20-14-37(36-33-20)13-17(26)5-6-22-34-35-24(42-22)32-21(38)9-15-3-2-4-18(7-15)41-25(27,28)29/h2-4,7-8,10,12,14,17H,5-6,9,11,13H2,1H3,(H,31,39)(H,32,35,38).
What are the key properties of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?
1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 608.58 g/mol, XLogP of 3.51, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).