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

C36H41Cl2F4N3O5S — CID 18538479

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

1-benzylsulfonyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18538479) has the molecular formula C36H41Cl2F4N3O5S and a molecular weight of 774.71 g/mol. Its IUPAC name is 1-benzylsulfonyl-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-benzylsulfonyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18538479
• Molecular Formula: C36H41Cl2F4N3O5S
• Molecular Weight: 774.71 g/mol
• Exact Mass: 773.21
• IUPAC Name: 1-benzylsulfonyl-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(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(CCCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H40Cl2FN3O3S.C2HF3O2/c35-32-12-11-31(24-33(32)36)40(18-4-17-38-19-13-27(14-20-38)23-26-7-9-30(37)10-8-26)34(41)29-15-21-39(22-16-29)44(42,43)25-28-5-2-1-3-6-28;3-2(4,5)1(6)7/h1-3,5-12,24,27,29H,4,13-23,25H2;(H,6,7)
• InChIKey: GQWPOSBKPBGDAU-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.71
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-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-benzylsulfonyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 18538479) is 1-benzylsulfonyl-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-benzylsulfonyl-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-benzylsulfonyl-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(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(CCCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-benzylsulfonyl-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 GQWPOSBKPBGDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2FN3O3S.C2HF3O2/c35-32-12-11-31(24-33(32)36)40(18-4-17-38-19-13-27(14-20-38)23-26-7-9-30(37)10-8-26)34(41)29-15-21-39(22-16-29)44(42,43)25-28-5-2-1-3-6-28;3-2(4,5)1(6)7/h1-3,5-12,24,27,29H,4,13-23,25H2;(H,6,7).

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

1-benzylsulfonyl-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 774.71 g/mol, XLogP of 7.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylsulfonyl-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 18538479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).