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

C113H136F13IN16O12S5 — CID 167608527

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

N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;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;N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite (PubChem CID 167608527) has the molecular formula C113H136F13IN16O12S5 and a molecular weight of 2444.64 g/mol. Its IUPAC name is N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;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;N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite.

Molecular Properties

• Compound Name: N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;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;N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite
• PubChem CID: 167608527
• Molecular Formula: C113H136F13IN16O12S5
• Molecular Weight: 2444.64 g/mol
• Exact Mass: 2442.80
• IUPAC Name: N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;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;N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-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.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)CC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F
• InChI: InChI=1S/3C28H33F3N4O3S.C17H21F3IN3.C11H13NO3S.CH3FS/c3*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;1-11-9-23(2)7-6-13(11)22-14-4-3-5-15-12(14)8-16(21)24(15)10-17(18,19)20;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-3-2/h3*5,8-11,15-16,19,23,32-33H,12-14,17-18H2,1-4H3;3-5,8,11,13,22H,6-7,9-10H2,1-2H3;1,5-6,8,12H,7H2,2-3H3;1H3/t19-,23+;2*19-,23-;11-,13-;;/m1100../s1
• InChIKey: KSGODXGXFVSMIV-USBUSJKMSA-N
• XLogP: 21.43
• TPSA: 302.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2444.64
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	8
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 N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;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;N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite?

The IUPAC name of N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;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;N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite (CID 167608527) is N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;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;N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite.

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

The canonical SMILES for N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;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;N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-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.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)CC[C@@H]1Nc1cccc2c1cc(I)n2CC(F)(F)F.

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

The InChIKey is KSGODXGXFVSMIV-USBUSJKMSA-N. The full InChI is InChI=1S/3C28H33F3N4O3S.C17H21F3IN3.C11H13NO3S.CH3FS/c3*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;1-11-9-23(2)7-6-13(11)22-14-4-3-5-15-12(14)8-16(21)24(15)10-17(18,19)20;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-3-2/h3*5,8-11,15-16,19,23,32-33H,12-14,17-18H2,1-4H3;3-5,8,11,13,22H,6-7,9-10H2,1-2H3;1,5-6,8,12H,7H2,2-3H3;1H3/t19-,23+;2*19-,23-;11-,13-;;/m1100../s1.

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

N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;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;N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite has a molecular weight of 2444.64 g/mol, XLogP of 21.43, 28 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-iodo-1-(2,2,2-trifluoroethyl)indol-4-amine;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;N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;methyl thiohypofluorite is sourced from PubChem (CID 167608527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).