tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid

C102H118F9N19O9 — CID 159095178

About tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid

tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 159095178) has the molecular formula C102H118F9N19O9 and a molecular weight of 1925.17 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid
• PubChem CID: 159095178
• Molecular Formula: C102H118F9N19O9
• Molecular Weight: 1925.17 g/mol
• Exact Mass: 1923.92
• IUPAC Name: tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid
• SMILES: C.C.C.C=CC(=O)N1CCCC(c2ccnc(Cc3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)n2)C1.Cc1ccc(C(=O)O)cc1Nc1nccc(C2CCCN(C(=O)OC(C)(C)C)C2)n1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(C5CCCN(C(=O)OC(C)(C)C)C5)n4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C34H37F3N6O3.C32H31F3N6O2.C22H28N4O4.C11H10F3N3.3CH4/c1-21-8-9-23(31(44)40-27-15-26(34(35,36)37)16-28(17-27)43-18-22(2)39-20-43)13-25(21)14-30-38-11-10-29(41-30)24-7-6-12-42(19-24)32(45)46-33(3,4)5;1-4-30(42)40-11-5-6-23(18-40)28-9-10-36-29(39-28)13-24-12-22(8-7-20(24)2)31(43)38-26-14-25(32(33,34)35)15-27(16-26)41-17-21(3)37-19-41;1-14-7-8-15(19(27)28)12-18(14)25-20-23-10-9-17(24-20)16-6-5-11-26(13-16)21(29)30-22(2,3)4;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;;;/h8-11,13,15-18,20,24H,6-7,12,14,19H2,1-5H3,(H,40,44);4,7-10,12,14-17,19,23H,1,5-6,11,13,18H2,2-3H3,(H,38,43);7-10,12,16H,5-6,11,13H2,1-4H3,(H,27,28)(H,23,24,25);2-6H,15H2,1H3;3*1H4
• InChIKey: KCONZIKVOIHTGI-UHFFFAOYSA-N
• XLogP: 22.32
• TPSA: 343.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.17
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid?

The IUPAC name of tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid (CID 159095178) is tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid.

What is the SMILES notation for tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid?

The canonical SMILES for tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid is C.C.C.C=CC(=O)N1CCCC(c2ccnc(Cc3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)n2)C1.Cc1ccc(C(=O)O)cc1Nc1nccc(C2CCCN(C(=O)OC(C)(C)C)C2)n1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(C5CCCN(C(=O)OC(C)(C)C)C5)n4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid?

The InChIKey is KCONZIKVOIHTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O3.C32H31F3N6O2.C22H28N4O4.C11H10F3N3.3CH4/c1-21-8-9-23(31(44)40-27-15-26(34(35,36)37)16-28(17-27)43-18-22(2)39-20-43)13-25(21)14-30-38-11-10-29(41-30)24-7-6-12-42(19-24)32(45)46-33(3,4)5;1-4-30(42)40-11-5-6-23(18-40)28-9-10-36-29(39-28)13-24-12-22(8-7-20(24)2)31(43)38-26-14-25(32(33,34)35)15-27(16-26)41-17-21(3)37-19-41;1-14-7-8-15(19(27)28)12-18(14)25-20-23-10-9-17(24-20)16-6-5-11-26(13-16)21(29)30-22(2,3)4;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;;;/h8-11,13,15-18,20,24H,6-7,12,14,19H2,1-5H3,(H,40,44);4,7-10,12,14-17,19,23H,1,5-6,11,13,18H2,2-3H3,(H,38,43);7-10,12,16H,5-6,11,13H2,1-4H3,(H,27,28)(H,23,24,25);2-6H,15H2,1H3;3*1H4.

What are the key properties of tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid?

tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 1925.17 g/mol, XLogP of 22.32, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimidin-4-yl]piperidine-1-carboxylate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]methyl]benzamide;4-methyl-3-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 159095178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).