2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

C57H66F4N8O8 — CID 162223098

About 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 162223098) has the molecular formula C57H66F4N8O8 and a molecular weight of 1067.19 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
• PubChem CID: 162223098
• Molecular Formula: C57H66F4N8O8
• Molecular Weight: 1067.19 g/mol
• Exact Mass: 1066.49
• IUPAC Name: 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
• SMILES: COc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1OC.O=C(O)C(C1CCN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C29H36N4O5.C28H30F4N4O3/c1-37-25-8-7-21(17-26(25)38-2)31-29(36)33-15-11-20(12-16-33)27(28(34)35)32-13-9-19(10-14-32)23-18-30-24-6-4-3-5-22(23)24;29-20-13-19(28(30,31)32)14-21(15-20)34-27(39)36-11-7-18(8-12-36)25(26(37)38)35-9-5-17(6-10-35)23-16-33-24-4-2-1-3-22(23)24/h3-8,17-20,27,30H,9-16H2,1-2H3,(H,31,36)(H,34,35);1-4,13-18,25,33H,5-12H2,(H,34,39)(H,37,38)
• InChIKey: ZUJYLEWSJAMEAS-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 195.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.19
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 162223098) is 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is COc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1OC.O=C(O)C(C1CCN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.

What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

The InChIKey is ZUJYLEWSJAMEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5.C28H30F4N4O3/c1-37-25-8-7-21(17-26(25)38-2)31-29(36)33-15-11-20(12-16-33)27(28(34)35)32-13-9-19(10-14-32)23-18-30-24-6-4-3-5-22(23)24;29-20-13-19(28(30,31)32)14-21(15-20)34-27(39)36-11-7-18(8-12-36)25(26(37)38)35-9-5-17(6-10-35)23-16-33-24-4-2-1-3-22(23)24/h3-8,17-20,27,30H,9-16H2,1-2H3,(H,31,36)(H,34,35);1-4,13-18,25,33H,5-12H2,(H,34,39)(H,37,38).

What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?

2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 1067.19 g/mol, XLogP of 10.66, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid;2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 162223098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).