3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C107H102F14N28O11S5 — CID 158450463

About 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 158450463) has the molecular formula C107H102F14N28O11S5 and a molecular weight of 2382.48 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 158450463
• Molecular Formula: C107H102F14N28O11S5
• Molecular Weight: 2382.48 g/mol
• Exact Mass: 2380.67
• IUPAC Name: 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC(F)(F)C5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCS(=O)(=O)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CON(C)Cc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H28F3N7O2S.C27H24F5N7O2S.C27H26F3N7O4S2.C25H24F3N7O3S/c1-17-6-7-20(12-24(17)38-16-23(35-36-38)25-14-32-27(41-25)33-18(2)39)26(40)34-22-11-19(10-21(13-22)28(29,30)31)15-37-8-4-3-5-9-37;1-15-3-4-18(9-22(15)39-13-21(36-37-39)23-11-33-25(42-23)34-16(2)40)24(41)35-20-8-17(7-19(10-20)27(30,31)32)12-38-6-5-26(28,29)14-38;1-16-3-4-19(11-23(16)37-15-22(34-35-37)24-13-31-26(42-24)32-17(2)38)25(39)33-21-10-18(9-20(12-21)27(28,29)30)14-36-5-7-43(40,41)8-6-36;1-14-5-6-17(9-21(14)35-13-20(32-33-35)22-11-29-24(39-22)30-15(2)36)23(37)31-19-8-16(12-34(3)38-4)7-18(10-19)25(26,27)28/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3,(H,34,40)(H,32,33,39);3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,35,41)(H,33,34,40);3-4,9-13,15H,5-8,14H2,1-2H3,(H,33,39)(H,31,32,38);5-11,13H,12H2,1-4H3,(H,31,37)(H,29,30,36)
• InChIKey: HDXNKSVFTAKHCC-UHFFFAOYSA-N
• XLogP: 20.77
• TPSA: 463.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2382.48
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 158450463) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC(F)(F)C5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCS(=O)(=O)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CON(C)Cc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is HDXNKSVFTAKHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2S.C27H24F5N7O2S.C27H26F3N7O4S2.C25H24F3N7O3S/c1-17-6-7-20(12-24(17)38-16-23(35-36-38)25-14-32-27(41-25)33-18(2)39)26(40)34-22-11-19(10-21(13-22)28(29,30)31)15-37-8-4-3-5-9-37;1-15-3-4-18(9-22(15)39-13-21(36-37-39)23-11-33-25(42-23)34-16(2)40)24(41)35-20-8-17(7-19(10-20)27(30,31)32)12-38-6-5-26(28,29)14-38;1-16-3-4-19(11-23(16)37-15-22(34-35-37)24-13-31-26(42-24)32-17(2)38)25(39)33-21-10-18(9-20(12-21)27(28,29)30)14-36-5-7-43(40,41)8-6-36;1-14-5-6-17(9-21(14)35-13-20(32-33-35)22-11-29-24(39-22)30-15(2)36)23(37)31-19-8-16(12-34(3)38-4)7-18(10-19)25(26,27)28/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3,(H,34,40)(H,32,33,39);3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,35,41)(H,33,34,40);3-4,9-13,15H,5-8,14H2,1-2H3,(H,33,39)(H,31,32,38);5-11,13H,12H2,1-4H3,(H,31,37)(H,29,30,36).

What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2382.48 g/mol, XLogP of 20.77, 29 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158450463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).