N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C32H39Cl2F4N3O5 — CID 18539007

About N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18539007) has the molecular formula C32H39Cl2F4N3O5 and a molecular weight of 692.58 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18539007
• Molecular Formula: C32H39Cl2F4N3O5
• Molecular Weight: 692.58 g/mol
• Exact Mass: 691.22
• IUPAC Name: N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H38Cl2FN3O3.C2HF3O2/c1-39-21-29(37)35-17-11-24(12-18-35)30(38)36(26-7-8-27(31)28(32)20-26)14-2-13-34-15-9-23(10-16-34)19-22-3-5-25(33)6-4-22;3-2(4,5)1(6)7/h3-8,20,23-24H,2,9-19,21H2,1H3;(H,6,7)
• InChIKey: ZPSNTAUJSZIDNA-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.58
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 18539007) is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZPSNTAUJSZIDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2FN3O3.C2HF3O2/c1-39-21-29(37)35-17-11-24(12-18-35)30(38)36(26-7-8-27(31)28(32)20-26)14-2-13-34-15-9-23(10-16-34)19-22-3-5-25(33)6-4-22;3-2(4,5)1(6)7/h3-8,20,23-24H,2,9-19,21H2,1H3;(H,6,7).

What are the key properties of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 692.58 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18539007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).