1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C37H39Cl2F4N3O6 — CID 87726701

About 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87726701) has the molecular formula C37H39Cl2F4N3O6 and a molecular weight of 768.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87726701
• Molecular Formula: C37H39Cl2F4N3O6
• Molecular Weight: 768.63 g/mol
• Exact Mass: 767.22
• IUPAC Name: 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccc2c(c1)OCO2)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C35H38Cl2FN3O4.C2HF3O2/c36-30-8-7-29(22-31(30)37)41(15-1-14-39-16-10-25(11-17-39)20-24-2-5-28(38)6-3-24)35(43)26-12-18-40(19-13-26)34(42)27-4-9-32-33(21-27)45-23-44-32;3-2(4,5)1(6)7/h2-9,21-22,25-26H,1,10-20,23H2;(H,6,7)
• InChIKey: GUFFIDSGSWOTRW-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.63
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 87726701) is 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc2c(c1)OCO2)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is GUFFIDSGSWOTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2FN3O4.C2HF3O2/c36-30-8-7-29(22-31(30)37)41(15-1-14-39-16-10-25(11-17-39)20-24-2-5-28(38)6-3-24)35(43)26-12-18-40(19-13-26)34(42)27-4-9-32-33(21-27)45-23-44-32;3-2(4,5)1(6)7/h2-9,21-22,25-26H,1,10-20,23H2;(H,6,7).

What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 768.63 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxole-5-carbonyl)-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87726701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).