tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)

C196H220F15I4N17O17P4PdS2 — CID 167597691

About tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)

tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) (PubChem CID 167597691) has the molecular formula C196H220F15I4N17O17P4PdS2 and a molecular weight of 4173.05 g/mol. Its IUPAC name is tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 167597691
• Molecular Formula: C196H220F15I4N17O17P4PdS2
• Molecular Weight: 4173.05 g/mol
• Exact Mass: 4170.02
• IUPAC Name: tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)
• SMILES: C#CCNc1ccc(S(C)(=O)=O)cc1OC.CC1CN(C(=O)OC(C)(C)C)CCC1=O.CC1CN(C(=O)OC(C)(C)C)CCC1Nc1cccc2c1cc(I)n2CC(F)(F)F.CC1CNCCC1Nc1cccc2c1cc(I)n2CC(F)(F)F.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)C(C)C1.COCC(O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)C(C)C1.COCC1CO1.Nc1cccc2c1cc(I)n2CC(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H39F3N4O5S.C21H27F3IN3O2.C20H27F3IN3O2.4C18H15P.C16H19F3IN3.C11H13NO3S.C11H19NO3.C10H8F3IN2.C4H8O2.Pd/c1-21-17-37(18-23(39)19-42-2)14-12-26(21)36-27-8-5-9-29-25(27)15-22(38(29)20-31(32,33)34)7-6-13-35-28-11-10-24(44(4,40)41)16-30(28)43-3;1-13-11-27(19(29)30-20(2,3)4)9-8-15(13)26-16-6-5-7-17-14(16)10-18(25)28(17)12-21(22,23)24;1-13-9-26(10-14(28)11-29-2)7-6-16(13)25-17-4-3-5-18-15(17)8-19(24)27(18)12-20(21,22)23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-8-21-6-5-12(10)22-13-3-2-4-14-11(13)7-15(20)23(14)9-16(17,18)19;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4;11-10(12,13)5-16-8-3-1-2-7(15)6(8)4-9(16)14;1-5-2-4-3-6-4;/h5,8-11,15-16,21,23,26,35-36,39H,12-14,17-20H2,1-4H3;5-7,10,13,15,26H,8-9,11-12H2,1-4H3;3-5,8,13-14,16,25,28H,6-7,9-12H2,1-2H3;4*1-15H;2-4,7,10,12,21-22H,5-6,8-9H2,1H3;1,5-6,8,12H,7H2,2-3H3;8H,5-7H2,1-4H3;1-4H,5,15H2;4H,2-3H2,1H3
• InChIKey: JHPPAELRAVJSNR-UHFFFAOYSA-N
• XLogP: 38.41
• TPSA: 384.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 43
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4173.05
LogP ≤ 5	38.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) (CID 167597691) is tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) is C#CCNc1ccc(S(C)(=O)=O)cc1OC.CC1CN(C(=O)OC(C)(C)C)CCC1=O.CC1CN(C(=O)OC(C)(C)C)CCC1Nc1cccc2c1cc(I)n2CC(F)(F)F.CC1CNCCC1Nc1cccc2c1cc(I)n2CC(F)(F)F.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)C(C)C1.COCC(O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)C(C)C1.COCC1CO1.Nc1cccc2c1cc(I)n2CC(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?

The InChIKey is JHPPAELRAVJSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O5S.C21H27F3IN3O2.C20H27F3IN3O2.4C18H15P.C16H19F3IN3.C11H13NO3S.C11H19NO3.C10H8F3IN2.C4H8O2.Pd/c1-21-17-37(18-23(39)19-42-2)14-12-26(21)36-27-8-5-9-29-25(27)15-22(38(29)20-31(32,33)34)7-6-13-35-28-11-10-24(44(4,40)41)16-30(28)43-3;1-13-11-27(19(29)30-20(2,3)4)9-8-15(13)26-16-6-5-7-17-14(16)10-18(25)28(17)12-21(22,23)24;1-13-9-26(10-14(28)11-29-2)7-6-16(13)25-17-4-3-5-18-15(17)8-19(24)27(18)12-20(21,22)23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-8-21-6-5-12(10)22-13-3-2-4-14-11(13)7-15(20)23(14)9-16(17,18)19;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4;11-10(12,13)5-16-8-3-1-2-7(15)6(8)4-9(16)14;1-5-2-4-3-6-4;/h5,8-11,15-16,21,23,26,35-36,39H,12-14,17-20H2,1-4H3;5-7,10,13,15,26H,8-9,11-12H2,1-4H3;3-5,8,13-14,16,25,28H,6-7,9-12H2,1-2H3;4*1-15H;2-4,7,10,12,21-22H,5-6,8-9H2,1H3;1,5-6,8,12H,7H2,2-3H3;8H,5-7H2,1-4H3;1-4H,5,15H2;4H,2-3H2,1H3;.

What are the key properties of tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?

tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) has a molecular weight of 4173.05 g/mol, XLogP of 38.41, 43 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;2-iodo-N-(3-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167597691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).