1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide

C25H23F5N8O4S — CID 118646516

IUPAC1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)s3)nn2)cn1
InChIInChI=1S/C25H23F5N8O4S/c1-41-21-6-2-14(10-31-21)11-32-23(40)19-13-38(37-34-19)12-16(26)3-7-22-35-36-24(43-22)33-20(39)9-15-8-17(4-5-18(15)27)42-25(28,29)30/h2,4-6,8,10,13,16H,3,7,9,11-12H2,1H3,(H,32,40)(H,33,36,39)
InChIKeyLXHXTAOFQJDELU-UHFFFAOYSA-N
MW626.57 g/mol
LogP3.65
Rot. Bonds13

About 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide

1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118646516) has the molecular formula C25H23F5N8O4S and a molecular weight of 626.57 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118646516
Molecular FormulaC25H23F5N8O4S
Molecular Weight626.57 g/mol
Exact Mass626.15
IUPAC Name1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)s3)nn2)cn1
InChIInChI=1S/C25H23F5N8O4S/c1-41-21-6-2-14(10-31-21)11-32-23(40)19-13-38(37-34-19)12-16(26)3-7-22-35-36-24(43-22)33-20(39)9-15-8-17(4-5-18(15)27)42-25(28,29)30/h2,4-6,8,10,13,16H,3,7,9,11-12H2,1H3,(H,32,40)(H,33,36,39)
InChIKeyLXHXTAOFQJDELU-UHFFFAOYSA-N
XLogP3.65
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide (CID 118646516) is 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide is COc1ccc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)s3)nn2)cn1.
What is the InChIKey of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is LXHXTAOFQJDELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N8O4S/c1-41-21-6-2-14(10-31-21)11-32-23(40)19-13-38(37-34-19)12-16(26)3-7-22-35-36-24(43-22)33-20(39)9-15-8-17(4-5-18(15)27)42-25(28,29)30/h2,4-6,8,10,13,16H,3,7,9,11-12H2,1H3,(H,32,40)(H,33,36,39).
What are the key properties of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?
1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 626.57 g/mol, XLogP of 3.65, 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-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(6-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).