2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

C60H66F5N7O9S — CID 157289154

About 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid

2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 157289154) has the molecular formula C60H66F5N7O9S and a molecular weight of 1156.28 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
• PubChem CID: 157289154
• Molecular Formula: C60H66F5N7O9S
• Molecular Weight: 1156.28 g/mol
• Exact Mass: 1155.46
• IUPAC Name: 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1.CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c2c1
• InChI: InChI=1S/C30H32F3N3O4.C30H34F2N4O5S/c1-40-21-3-4-26-22(16-21)23(17-34-26)19-6-12-36(13-7-19)29(30(38)39)20-8-10-35(11-9-20)27(37)5-2-18-14-24(31)28(33)25(32)15-18;1-42(40,41)34-24-3-4-27-25(17-24)26(18-33-27)20-6-12-36(13-7-20)29(30(38)39)21-8-10-35(11-9-21)28(37)5-2-19-14-22(31)16-23(32)15-19/h2-5,14-17,19-20,29,34H,6-13H2,1H3,(H,38,39);2-5,14-18,20-21,29,33-34H,6-13H2,1H3,(H,38,39)/b2*5-2+
• InChIKey: BAPBNNORHHSORL-TYPJLBIESA-N
• XLogP: 9.58
• TPSA: 208.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.28
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 157289154) is 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is COc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1.CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c2c1.

What is the InChIKey of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?

The InChIKey is BAPBNNORHHSORL-TYPJLBIESA-N. The full InChI is InChI=1S/C30H32F3N3O4.C30H34F2N4O5S/c1-40-21-3-4-26-22(16-21)23(17-34-26)19-6-12-36(13-7-19)29(30(38)39)20-8-10-35(11-9-20)27(37)5-2-18-14-24(31)28(33)25(32)15-18;1-42(40,41)34-24-3-4-27-25(17-24)26(18-33-27)20-6-12-36(13-7-20)29(30(38)39)21-8-10-35(11-9-21)28(37)5-2-19-14-22(31)16-23(32)15-19/h2-5,14-17,19-20,29,34H,6-13H2,1H3,(H,38,39);2-5,14-18,20-21,29,33-34H,6-13H2,1H3,(H,38,39)/b2*5-2+.

What are the key properties of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?

2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 1156.28 g/mol, XLogP of 9.58, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]acetic acid;2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 157289154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).