5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

C129H120F30N42O13S4 — CID 161227419

IUPAC5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]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)c2cn(CC(F)CCc3nnc(C(=O)NCc4cncc(C(F)(F)F)c4)s3)nn2)c1.CC(F)(F)Oc1cccc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cncc(C(F)(F)F)c4)nn3)s2)c1.CC(F)(F)c1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)nn2)nc1.CC(F)(F)c1ccnc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cncc(C(F)(F)F)c4)nn3)s2)c1.CC(F)(F)c1cncc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cccc(C(F)(F)F)c4)nn3)s2)c1
InChIInChI=1S/C26H25F6N9O3.2C26H24F6N8O3S.C26H24F6N8O2S.C25H23F6N9O2S/c1-25(28,29)17-5-6-19(33-11-17)12-34-24(43)21-14-40(38-36-21)8-7-18(27)13-41-15-22(37-39-41)35-23(42)10-16-3-2-4-20(9-16)44-26(30,31)32;1-25(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;1-25(28,29)43-19-4-2-3-15(8-19)10-34-22(41)20-14-40(39-36-20)13-18(27)5-6-21-37-38-24(44-21)23(42)35-11-16-7-17(12-33-9-16)26(30,31)32;1-25(28,29)18-8-16(9-33-12-18)11-35-23(42)24-38-37-21(43-24)6-5-19(27)13-40-14-20(36-39-40)22(41)34-10-15-3-2-4-17(7-15)26(30,31)32;1-24(27,28)15-4-5-33-18(7-15)11-35-22(42)23-38-37-20(43-23)3-2-17(26)12-40-13-19(36-39-40)21(41)34-9-14-6-16(10-32-8-14)25(29,30)31/h2-6,9,11,14-15,18H,7-8,10,12-13H2,1H3,(H,34,43)(H,35,42);2*2-4,7-9,12,14,18H,5-6,10-11,13H2,1H3,(H,34,41)(H,35,42);2-4,7-9,12,14,19H,5-6,10-11,13H2,1H3,(H,34,41)(H,35,42);4-8,10,13,17H,2-3,9,11-12H2,1H3,(H,34,41)(H,35,42)
InChIKeyUYHRIWDUEXJZDS-UHFFFAOYSA-N
MW3164.87 g/mol
LogP20.91
Rot. Bonds63

About 5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 161227419) has the molecular formula C129H120F30N42O13S4 and a molecular weight of 3164.87 g/mol. Its IUPAC name is 5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID161227419
Molecular FormulaC129H120F30N42O13S4
Molecular Weight3164.87 g/mol
Exact Mass3162.84
IUPAC Name5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]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)c2cn(CC(F)CCc3nnc(C(=O)NCc4cncc(C(F)(F)F)c4)s3)nn2)c1.CC(F)(F)Oc1cccc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cncc(C(F)(F)F)c4)nn3)s2)c1.CC(F)(F)c1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)nn2)nc1.CC(F)(F)c1ccnc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cncc(C(F)(F)F)c4)nn3)s2)c1.CC(F)(F)c1cncc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cccc(C(F)(F)F)c4)nn3)s2)c1
InChIInChI=1S/C26H25F6N9O3.2C26H24F6N8O3S.C26H24F6N8O2S.C25H23F6N9O2S/c1-25(28,29)17-5-6-19(33-11-17)12-34-24(43)21-14-40(38-36-21)8-7-18(27)13-41-15-22(37-39-41)35-23(42)10-16-3-2-4-20(9-16)44-26(30,31)32;1-25(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;1-25(28,29)43-19-4-2-3-15(8-19)10-34-22(41)20-14-40(39-36-20)13-18(27)5-6-21-37-38-24(44-21)23(42)35-11-16-7-17(12-33-9-16)26(30,31)32;1-25(28,29)18-8-16(9-33-12-18)11-35-23(42)24-38-37-21(43-24)6-5-19(27)13-40-14-20(36-39-40)22(41)34-10-15-3-2-4-17(7-15)26(30,31)32;1-24(27,28)15-4-5-33-18(7-15)11-35-22(42)23-38-37-20(43-23)3-2-17(26)12-40-13-19(36-39-40)21(41)34-9-14-6-16(10-32-8-14)25(29,30)31/h2-6,9,11,14-15,18H,7-8,10,12-13H2,1H3,(H,34,43)(H,35,42);2*2-4,7-9,12,14,18H,5-6,10-11,13H2,1H3,(H,34,41)(H,35,42);2-4,7-9,12,14,19H,5-6,10-11,13H2,1H3,(H,34,41)(H,35,42);4-8,10,13,17H,2-3,9,11-12H2,1H3,(H,34,41)(H,35,42)
InChIKeyUYHRIWDUEXJZDS-UHFFFAOYSA-N
XLogP20.91
TPSA683.41 Ų
H-Bond Donors10
H-Bond Acceptors49
Rotatable Bonds63
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003164.87
LogP ≤ 520.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1049

Analyze 5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]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 5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 161227419) is 5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]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 5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]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 5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]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)c2cn(CC(F)CCc3nnc(C(=O)NCc4cncc(C(F)(F)F)c4)s3)nn2)c1.CC(F)(F)Oc1cccc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cncc(C(F)(F)F)c4)nn3)s2)c1.CC(F)(F)c1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)nn2)nc1.CC(F)(F)c1ccnc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cncc(C(F)(F)F)c4)nn3)s2)c1.CC(F)(F)c1cncc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cccc(C(F)(F)F)c4)nn3)s2)c1.
What is the InChIKey of 5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UYHRIWDUEXJZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N9O3.2C26H24F6N8O3S.C26H24F6N8O2S.C25H23F6N9O2S/c1-25(28,29)17-5-6-19(33-11-17)12-34-24(43)21-14-40(38-36-21)8-7-18(27)13-41-15-22(37-39-41)35-23(42)10-16-3-2-4-20(9-16)44-26(30,31)32;1-25(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;1-25(28,29)43-19-4-2-3-15(8-19)10-34-22(41)20-14-40(39-36-20)13-18(27)5-6-21-37-38-24(44-21)23(42)35-11-16-7-17(12-33-9-16)26(30,31)32;1-25(28,29)18-8-16(9-33-12-18)11-35-23(42)24-38-37-21(43-24)6-5-19(27)13-40-14-20(36-39-40)22(41)34-10-15-3-2-4-17(7-15)26(30,31)32;1-24(27,28)15-4-5-33-18(7-15)11-35-22(42)23-38-37-20(43-23)3-2-17(26)12-40-13-19(36-39-40)21(41)34-9-14-6-16(10-32-8-14)25(29,30)31/h2-6,9,11,14-15,18H,7-8,10,12-13H2,1H3,(H,34,43)(H,35,42);2*2-4,7-9,12,14,18H,5-6,10-11,13H2,1H3,(H,34,41)(H,35,42);2-4,7-9,12,14,19H,5-6,10-11,13H2,1H3,(H,34,41)(H,35,42);4-8,10,13,17H,2-3,9,11-12H2,1H3,(H,34,41)(H,35,42).
What are the key properties of 5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]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 3164.87 g/mol, XLogP of 20.91, 63 rotatable bonds, 10 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-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;N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-[3-fluoro-4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;N-[[4-(1,1-difluoroethyl)-2-pyridinyl]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 161227419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).