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

C25H21F7N8O3S — CID 118646489

IUPAC1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ccc(C(F)(F)F)cn3)nn2)s1
InChIInChI=1S/C25H21F7N8O3S/c26-16(12-40-13-19(36-39-40)22(42)34-11-17-6-4-15(10-33-17)24(27,28)29)5-7-21-37-38-23(44-21)35-20(41)9-14-2-1-3-18(8-14)43-25(30,31)32/h1-4,6,8,10,13,16H,5,7,9,11-12H2,(H,34,42)(H,35,38,41)
InChIKeyIBERAHWROOFAFK-UHFFFAOYSA-N
MW646.55 g/mol
LogP4.52
Rot. Bonds12

About 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-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-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118646489) has the molecular formula C25H21F7N8O3S and a molecular weight of 646.55 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-(trifluoromethyl)-2-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-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID118646489
Molecular FormulaC25H21F7N8O3S
Molecular Weight646.55 g/mol
Exact Mass646.13
IUPAC Name1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ccc(C(F)(F)F)cn3)nn2)s1
InChIInChI=1S/C25H21F7N8O3S/c26-16(12-40-13-19(36-39-40)22(42)34-11-17-6-4-15(10-33-17)24(27,28)29)5-7-21-37-38-23(44-21)35-20(41)9-14-2-1-3-18(8-14)43-25(30,31)32/h1-4,6,8,10,13,16H,5,7,9,11-12H2,(H,34,42)(H,35,38,41)
InChIKeyIBERAHWROOFAFK-UHFFFAOYSA-N
XLogP4.52
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Telaglenastat
CID 71577426
CID 118211492
CID 118211492
US10344025, Example 255
CID 118627264
N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 155549004
N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 91820682
N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118211419
N-[5-[1-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118211998
N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118212115
N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridin-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118212142
US10344025, Example 192
CID 118626789
US10344025, Example 157
CID 118640266
US10344025, Example 65
CID 118640428

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-(trifluoromethyl)-2-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-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118646489) is 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-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-(trifluoromethyl)-2-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-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ccc(C(F)(F)F)cn3)nn2)s1.
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-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The InChIKey is IBERAHWROOFAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F7N8O3S/c26-16(12-40-13-19(36-39-40)22(42)34-11-17-6-4-15(10-33-17)24(27,28)29)5-7-21-37-38-23(44-21)35-20(41)9-14-2-1-3-18(8-14)43-25(30,31)32/h1-4,6,8,10,13,16H,5,7,9,11-12H2,(H,34,42)(H,35,38,41).
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-(trifluoromethyl)-2-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-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 646.55 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).