2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

C60H65F5N6O6 — CID 158404492

About 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 158404492) has the molecular formula C60H65F5N6O6 and a molecular weight of 1061.21 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
• PubChem CID: 158404492
• Molecular Formula: C60H65F5N6O6
• Molecular Weight: 1061.21 g/mol
• Exact Mass: 1060.49
• IUPAC Name: 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
• SMILES: Cc1ccc(/C=C/C(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1F.O=C(O)C(C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C30H31F4N3O3.C30H34FN3O3/c31-25-17-19(5-7-24(25)30(32,33)34)6-8-27(38)36-13-11-21(12-14-36)28(29(39)40)37-15-9-20(10-16-37)23-18-35-26-4-2-1-3-22(23)26;1-20-6-7-21(18-26(20)31)8-9-28(35)33-14-12-23(13-15-33)29(30(36)37)34-16-10-22(11-17-34)25-19-32-27-5-3-2-4-24(25)27/h1-8,17-18,20-21,28,35H,9-16H2,(H,39,40);2-9,18-19,22-23,29,32H,10-17H2,1H3,(H,36,37)/b8-6+;9-8+
• InChIKey: GYMXYXUIGXJQDA-YOKXBYSWSA-N
• XLogP: 11.11
• TPSA: 153.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.21
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The IUPAC name of 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 158404492) is 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is Cc1ccc(/C=C/C(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1F.O=C(O)C(C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.

What is the InChIKey of 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The InChIKey is GYMXYXUIGXJQDA-YOKXBYSWSA-N. The full InChI is InChI=1S/C30H31F4N3O3.C30H34FN3O3/c31-25-17-19(5-7-24(25)30(32,33)34)6-8-27(38)36-13-11-21(12-14-36)28(29(39)40)37-15-9-20(10-16-37)23-18-35-26-4-2-1-3-22(23)26;1-20-6-7-21(18-26(20)31)8-9-28(35)33-14-12-23(13-15-33)29(30(36)37)34-16-10-22(11-17-34)25-19-32-27-5-3-2-4-24(25)27/h1-8,17-18,20-21,28,35H,9-16H2,(H,39,40);2-9,18-19,22-23,29,32H,10-17H2,1H3,(H,36,37)/b8-6+;9-8+.

What are the key properties of 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 1061.21 g/mol, XLogP of 11.11, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 158404492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).