2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid

C84H95F4N11O8S2 — CID 157333305

About 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid

2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid (PubChem CID 157333305) has the molecular formula C84H95F4N11O8S2 and a molecular weight of 1526.88 g/mol. Its IUPAC name is 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid
• PubChem CID: 157333305
• Molecular Formula: C84H95F4N11O8S2
• Molecular Weight: 1526.88 g/mol
• Exact Mass: 1525.67
• IUPAC Name: 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid
• SMILES: COc1cccc2c(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c[nH]c12.O=C(O)C(C1CCN(C(=S)Nc2ccc(F)cc2F)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(O)C(C1CCN(C(=S)Nc2ccccc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C30H33F2N3O4.C27H30F2N4O2S.C27H32N4O2S/c1-39-26-4-2-3-24-25(18-33-28(24)26)20-7-13-35(14-8-20)29(30(37)38)21-9-11-34(12-10-21)27(36)6-5-19-15-22(31)17-23(32)16-19;28-19-5-6-24(22(29)15-19)31-27(36)33-13-9-18(10-14-33)25(26(34)35)32-11-7-17(8-12-32)21-16-30-23-4-2-1-3-20(21)23;32-26(33)25(20-12-16-31(17-13-20)27(34)29-21-6-2-1-3-7-21)30-14-10-19(11-15-30)23-18-28-24-9-5-4-8-22(23)24/h2-6,15-18,20-21,29,33H,7-14H2,1H3,(H,37,38);1-6,15-18,25,30H,7-14H2,(H,31,36)(H,34,35);1-9,18-20,25,28H,10-17H2,(H,29,34)(H,32,33)/b6-5+
• InChIKey: BFNSPQGCYHPRIY-TXOOBNKBSA-N
• XLogP: 15.14
• TPSA: 229.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.88
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid (CID 157333305) is 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid is COc1cccc2c(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c[nH]c12.O=C(O)C(C1CCN(C(=S)Nc2ccc(F)cc2F)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(O)C(C1CCN(C(=S)Nc2ccccc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.

What is the InChIKey of 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid?

The InChIKey is BFNSPQGCYHPRIY-TXOOBNKBSA-N. The full InChI is InChI=1S/C30H33F2N3O4.C27H30F2N4O2S.C27H32N4O2S/c1-39-26-4-2-3-24-25(18-33-28(24)26)20-7-13-35(14-8-20)29(30(37)38)21-9-11-34(12-10-21)27(36)6-5-19-15-22(31)17-23(32)16-19;28-19-5-6-24(22(29)15-19)31-27(36)33-13-9-18(10-14-33)25(26(34)35)32-11-7-17(8-12-32)21-16-30-23-4-2-1-3-20(21)23;32-26(33)25(20-12-16-31(17-13-20)27(34)29-21-6-2-1-3-7-21)30-14-10-19(11-15-30)23-18-28-24-9-5-4-8-22(23)24/h2-6,15-18,20-21,29,33H,7-14H2,1H3,(H,37,38);1-6,15-18,25,30H,7-14H2,(H,31,36)(H,34,35);1-9,18-20,25,28H,10-17H2,(H,29,34)(H,32,33)/b6-5+;;.

What are the key properties of 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid?

2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid has a molecular weight of 1526.88 g/mol, XLogP of 15.14, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,4-difluorophenyl)carbamothioyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-(phenylcarbamothioyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 157333305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).