(2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate

C33H37Cl2F4N3O5 — CID 87726966

About (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate

(2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 87726966) has the molecular formula C33H37Cl2F4N3O5 and a molecular weight of 702.57 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate
• PubChem CID: 87726966
• Molecular Formula: C33H37Cl2F4N3O5
• Molecular Weight: 702.57 g/mol
• Exact Mass: 701.20
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate
• SMILES: O=C(CCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1)OC(=O)C(F)(F)F
• InChI: InChI=1S/C33H37Cl2F4N3O5/c34-27-7-6-26(21-28(27)35)42(15-1-14-40-16-10-23(11-17-40)20-22-2-4-25(36)5-3-22)31(45)24-12-18-41(19-13-24)29(43)8-9-30(44)47-32(46)33(37,38)39/h2-7,21,23-24H,1,8-20H2
• InChIKey: IFMPVDAJSMVZNN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 87.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.57
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate (CID 87726966) is (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate is O=C(CCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate?

The InChIKey is IFMPVDAJSMVZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2F4N3O5/c34-27-7-6-26(21-28(27)35)42(15-1-14-40-16-10-23(11-17-40)20-22-2-4-25(36)5-3-22)31(45)24-12-18-41(19-13-24)29(43)8-9-30(44)47-32(46)33(37,38)39/h2-7,21,23-24H,1,8-20H2.

What are the key properties of (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate?

(2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 702.57 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 87726966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).