tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite

C122H149F16I3N18O11S4 — CID 167563581

About tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite

tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite (PubChem CID 167563581) has the molecular formula C122H149F16I3N18O11S4 and a molecular weight of 2856.60 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite
• PubChem CID: 167563581
• Molecular Formula: C122H149F16I3N18O11S4
• Molecular Weight: 2856.60 g/mol
• Exact Mass: 2854.74
• IUPAC Name: tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite
• SMILES: C#CCNc1ccc(S(C)(=O)=O)cc1OC.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3C)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3C)cccc2n1CC(F)(F)F.CSF.C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F.C[C@@H]1CN(C)CC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F.C[C@@H]1CNCC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F
• InChI: InChI=1S/2C28H33F3N4O3S.C21H27F3IN3O2.C17H21F3IN3.C16H19F3IN3.C11H13NO3S.CH3FS/c2*1-19-17-34(2)14-12-23(19)33-24-8-5-9-26-22(24)15-20(35(26)18-28(29,30)31)7-6-13-32-25-11-10-21(39(4,36)37)16-27(25)38-3;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;1-11-9-23(2)7-6-13(11)22-14-4-3-5-15-12(14)8-16(21)24(15)10-17(18,19)20;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;1-3-2/h2*5,8-11,15-16,19,23,32-33H,12-14,17-18H2,1-4H3;5-7,10,13,15,26H,8-9,11-12H2,1-4H3;3-5,8,11,13,22H,6-7,9-10H2,1-2H3;2-4,7,10,12,21-22H,5-6,8-9H2,1H3;1,5-6,8,12H,7H2,2-3H3;1H3/t2*19-,23+;13-,15+;11-,13+;10-,12+;;/m11111../s1
• InChIKey: DZEXHHUUMLMCMF-QEAWKMCVSA-N
• XLogP: 26.68
• TPSA: 302.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2856.60
LogP ≤ 5	26.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite?

The IUPAC name of tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite (CID 167563581) is tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite.

What is the SMILES notation for tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite?

The canonical SMILES for tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite is C#CCNc1ccc(S(C)(=O)=O)cc1OC.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3C)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3C)cccc2n1CC(F)(F)F.CSF.C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F.C[C@@H]1CN(C)CC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F.C[C@@H]1CNCC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F.

What is the InChIKey of tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite?

The InChIKey is DZEXHHUUMLMCMF-QEAWKMCVSA-N. The full InChI is InChI=1S/2C28H33F3N4O3S.C21H27F3IN3O2.C17H21F3IN3.C16H19F3IN3.C11H13NO3S.CH3FS/c2*1-19-17-34(2)14-12-23(19)33-24-8-5-9-26-22(24)15-20(35(26)18-28(29,30)31)7-6-13-32-25-11-10-21(39(4,36)37)16-27(25)38-3;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;1-11-9-23(2)7-6-13(11)22-14-4-3-5-15-12(14)8-16(21)24(15)10-17(18,19)20;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;1-3-2/h2*5,8-11,15-16,19,23,32-33H,12-14,17-18H2,1-4H3;5-7,10,13,15,26H,8-9,11-12H2,1-4H3;3-5,8,11,13,22H,6-7,9-10H2,1-2H3;2-4,7,10,12,21-22H,5-6,8-9H2,1H3;1,5-6,8,12H,7H2,2-3H3;1H3/t2*19-,23+;13-,15+;11-,13+;10-,12+;;/m11111../s1.

What are the key properties of tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite?

tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite has a molecular weight of 2856.60 g/mol, XLogP of 26.68, 27 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-methylpiperidine-1-carboxylate;N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;bis(N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);2-iodo-N-[(3R,4S)-3-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite is sourced from PubChem (CID 167563581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).