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

C57H61F6N5O7 — CID 160771791

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

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 160771791) has the molecular formula C57H61F6N5O7 and a molecular weight of 1042.13 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
• PubChem CID: 160771791
• Molecular Formula: C57H61F6N5O7
• Molecular Weight: 1042.13 g/mol
• Exact Mass: 1041.45
• IUPAC Name: 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc(C2CCN(C(C(=O)O)C3CCN(C(=O)/C=C/c4cc(F)c(F)c(F)c4)CC3)CC2)cc1.O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C29H30F3N3O3.C28H31F3N2O4/c30-23-15-18(16-24(31)27(23)32)5-6-26(36)34-11-9-20(10-12-34)28(29(37)38)35-13-7-19(8-14-35)22-17-33-25-4-2-1-3-21(22)25;1-37-22-5-3-19(4-6-22)20-8-14-33(15-9-20)27(28(35)36)21-10-12-32(13-11-21)25(34)7-2-18-16-23(29)26(31)24(30)17-18/h1-6,15-17,19-20,28,33H,7-14H2,(H,37,38);2-7,16-17,20-21,27H,8-15H2,1H3,(H,35,36)/b6-5+;7-2+
• InChIKey: RZKKIAXLDBWKQW-FICDCJKYSA-N
• XLogP: 9.87
• TPSA: 146.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.13
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 160771791) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(4-methoxyphenyl)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-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is COc1ccc(C2CCN(C(C(=O)O)C3CCN(C(=O)/C=C/c4cc(F)c(F)c(F)c4)CC3)CC2)cc1.O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.

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

The InChIKey is RZKKIAXLDBWKQW-FICDCJKYSA-N. The full InChI is InChI=1S/C29H30F3N3O3.C28H31F3N2O4/c30-23-15-18(16-24(31)27(23)32)5-6-26(36)34-11-9-20(10-12-34)28(29(37)38)35-13-7-19(8-14-35)22-17-33-25-4-2-1-3-21(22)25;1-37-22-5-3-19(4-6-22)20-8-14-33(15-9-20)27(28(35)36)21-10-12-32(13-11-21)25(34)7-2-18-16-23(29)26(31)24(30)17-18/h1-6,15-17,19-20,28,33H,7-14H2,(H,37,38);2-7,16-17,20-21,27H,8-15H2,1H3,(H,35,36)/b6-5+;7-2+.

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

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 1042.13 g/mol, XLogP of 9.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid;2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 160771791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).