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

C26H24F6N8O3S — CID 154982576

IUPACN-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(F)(F)Oc1cccc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cncc(C(F)(F)F)c4)nn3)s2)c1
InChIInChI=1S/C26H24F6N8O3S/c1-25(28,29)43-19-4-2-3-15(8-19)10-35-23(42)24-38-37-21(44-24)6-5-18(27)13-40-14-20(36-39-40)22(41)34-11-16-7-17(12-33-9-16)26(30,31)32/h2-4,7-9,12,14,18H,5-6,10-11,13H2,1H3,(H,34,41)(H,35,42)
InChIKeyVEVHDSODMNSTEV-UHFFFAOYSA-N
MW642.59 g/mol
LogP4.37
Rot. Bonds13

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

N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 154982576) has the molecular formula C26H24F6N8O3S and a molecular weight of 642.59 g/mol. Its IUPAC name is N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID154982576
Molecular FormulaC26H24F6N8O3S
Molecular Weight642.59 g/mol
Exact Mass642.16
IUPAC NameN-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(F)(F)Oc1cccc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cncc(C(F)(F)F)c4)nn3)s2)c1
InChIInChI=1S/C26H24F6N8O3S/c1-25(28,29)43-19-4-2-3-15(8-19)10-35-23(42)24-38-37-21(44-24)6-5-18(27)13-40-14-20(36-39-40)22(41)34-11-16-7-17(12-33-9-16)26(30,31)32/h2-4,7-9,12,14,18H,5-6,10-11,13H2,1H3,(H,34,41)(H,35,42)
InChIKeyVEVHDSODMNSTEV-UHFFFAOYSA-N
XLogP4.37
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640453
5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 118640459
N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
CID 154982659
5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118653268
1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 139461003
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 162124818
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640468
N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide
CID 146527470
N-propyl-5-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 161084705
tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate
CID 118640341
1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640398

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 154982576) is N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cncc(C(F)(F)F)c4)nn3)s2)c1.
What is the InChIKey of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VEVHDSODMNSTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N8O3S/c1-25(28,29)43-19-4-2-3-15(8-19)10-35-23(42)24-38-37-21(44-24)6-5-18(27)13-40-14-20(36-39-40)22(41)34-11-16-7-17(12-33-9-16)26(30,31)32/h2-4,7-9,12,14,18H,5-6,10-11,13H2,1H3,(H,34,41)(H,35,42).
What are the key properties of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 642.59 g/mol, XLogP of 4.37, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 154982576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).