tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide

C95H79F7N28O11 — CID 159027304

About tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide

tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide (PubChem CID 159027304) has the molecular formula C95H79F7N28O11 and a molecular weight of 1921.85 g/mol. Its IUPAC name is tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
• PubChem CID: 159027304
• Molecular Formula: C95H79F7N28O11
• Molecular Weight: 1921.85 g/mol
• Exact Mass: 1920.64
• IUPAC Name: tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
• SMILES: Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1.O=C(Nc1nc(NC(=O)c2cccnc2)n(-c2ccc(C(F)(F)F)cc2)n1)c1cccnc1.O=C(Nc1nc(NC(=O)c2cccnc2)n(-c2ccc(OC(F)(F)F)cc2)n1)c1cccnc1.O=C(Nc1nc(NC(=O)c2ccncc2)n(-c2cccc(F)c2)n1)c1ccncc1
• InChI: InChI=1S/C33H37N7O4.C21H14F3N7O3.C21H14F3N7O2.C20H14FN7O2/c1-22-10-6-8-12-26(22)28(41)34-30-36-31(35-29(42)27-13-9-7-11-23(27)2)40(37-30)25-16-14-24(15-17-25)38-18-20-39(21-19-38)32(43)44-33(3,4)5;22-21(23,24)34-16-7-5-15(6-8-16)31-20(28-18(33)14-4-2-10-26-12-14)29-19(30-31)27-17(32)13-3-1-9-25-11-13;22-21(23,24)15-5-7-16(8-6-15)31-20(28-18(33)14-4-2-10-26-12-14)29-19(30-31)27-17(32)13-3-1-9-25-11-13;21-15-2-1-3-16(12-15)28-20(25-18(30)14-6-10-23-11-7-14)26-19(27-28)24-17(29)13-4-8-22-9-5-13/h6-17H,18-21H2,1-5H3,(H2,34,35,36,37,41,42);1-12H,(H2,27,28,29,30,32,33);1-12H,(H2,27,28,29,30,32,33);1-12H,(H2,24,25,26,27,29,30)
• InChIKey: JULCGBZAISIHBG-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 474.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1921.85
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide?

The IUPAC name of tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide (CID 159027304) is tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide?

The canonical SMILES for tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide is Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1.O=C(Nc1nc(NC(=O)c2cccnc2)n(-c2ccc(C(F)(F)F)cc2)n1)c1cccnc1.O=C(Nc1nc(NC(=O)c2cccnc2)n(-c2ccc(OC(F)(F)F)cc2)n1)c1cccnc1.O=C(Nc1nc(NC(=O)c2ccncc2)n(-c2cccc(F)c2)n1)c1ccncc1.

What is the InChIKey of tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide?

The InChIKey is JULCGBZAISIHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4.C21H14F3N7O3.C21H14F3N7O2.C20H14FN7O2/c1-22-10-6-8-12-26(22)28(41)34-30-36-31(35-29(42)27-13-9-7-11-23(27)2)40(37-30)25-16-14-24(15-17-25)38-18-20-39(21-19-38)32(43)44-33(3,4)5;22-21(23,24)34-16-7-5-15(6-8-16)31-20(28-18(33)14-4-2-10-26-12-14)29-19(30-31)27-17(32)13-3-1-9-25-11-13;22-21(23,24)15-5-7-16(8-6-15)31-20(28-18(33)14-4-2-10-26-12-14)29-19(30-31)27-17(32)13-3-1-9-25-11-13;21-15-2-1-3-16(12-15)28-20(25-18(30)14-6-10-23-11-7-14)26-19(27-28)24-17(29)13-4-8-22-9-5-13/h6-17H,18-21H2,1-5H3,(H2,34,35,36,37,41,42);1-12H,(H2,27,28,29,30,32,33);1-12H,(H2,27,28,29,30,32,33);1-12H,(H2,24,25,26,27,29,30).

What are the key properties of tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide?

tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide has a molecular weight of 1921.85 g/mol, XLogP of 15.19, 22 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3,5-bis[(2-methylbenzoyl)amino]-1,2,4-triazol-1-yl]phenyl]piperazine-1-carboxylate;N-[1-(3-fluorophenyl)-5-(pyridine-4-carbonylamino)-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[5-(pyridine-3-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 159027304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).