bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C110H124F16N16O12S4 — CID 167672768

About bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 167672768) has the molecular formula C110H124F16N16O12S4 and a molecular weight of 2294.54 g/mol. Its IUPAC name is bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 167672768
• Molecular Formula: C110H124F16N16O12S4
• Molecular Weight: 2294.54 g/mol
• Exact Mass: 2292.82
• IUPAC Name: bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CCN1CC[C@@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@@H](F)C1.CCN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.CCN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCNC[C@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/3C28H32F4N4O3S.C26H28F4N4O3S/c3*1-4-35-14-12-24(22(29)17-35)34-23-8-5-9-26-21(23)15-19(36(26)18-28(30,31)32)7-6-13-33-25-11-10-20(40(3,37)38)16-27(25)39-2;1-37-25-14-18(38(2,35)36)8-9-23(25)32-11-4-5-17-13-19-21(33-22-10-12-31-15-20(22)27)6-3-7-24(19)34(17)16-26(28,29)30/h3*5,8-11,15-16,22,24,33-34H,4,12-14,17-18H2,1-3H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3/t3*22-,24+;20-,22+/m1101/s1
• InChIKey: UJGBHLGJKLNPPL-KSQCUQTESA-N
• XLogP: 18.96
• TPSA: 311.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2294.54
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 167672768) is bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CCN1CC[C@@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@@H](F)C1.CCN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.CCN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCNC[C@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is UJGBHLGJKLNPPL-KSQCUQTESA-N. The full InChI is InChI=1S/3C28H32F4N4O3S.C26H28F4N4O3S/c3*1-4-35-14-12-24(22(29)17-35)34-23-8-5-9-26-21(23)15-19(36(26)18-28(30,31)32)7-6-13-33-25-11-10-20(40(3,37)38)16-27(25)39-2;1-37-25-14-18(38(2,35)36)8-9-23(25)32-11-4-5-17-13-19-21(33-22-10-12-31-15-20(22)27)6-3-7-24(19)34(17)16-26(28,29)30/h3*5,8-11,15-16,22,24,33-34H,4,12-14,17-18H2,1-3H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3/t3*22-,24+;20-,22+/m1101/s1.

What are the key properties of bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 2294.54 g/mol, XLogP of 18.96, 31 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine);N-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 167672768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).