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

C32H37Cl2F4N7O4 — CID 18538444

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

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18538444) has the molecular formula C32H37Cl2F4N7O4 and a molecular weight of 730.59 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[2-(tetrazol-1-yl)acetyl]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-(tetrazol-1-yl)acetyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18538444
• Molecular Formula: C32H37Cl2F4N7O4
• Molecular Weight: 730.59 g/mol
• Exact Mass: 729.22
• IUPAC Name: N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Cn1cnnn1)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/C30H36Cl2FN7O2.C2HF3O2/c31-27-7-6-26(19-28(27)32)40(30(42)24-10-16-38(17-11-24)29(41)20-39-21-34-35-36-39)13-1-12-37-14-8-23(9-15-37)18-22-2-4-25(33)5-3-22;3-2(4,5)1(6)7/h2-7,19,21,23-24H,1,8-18,20H2;(H,6,7)
• InChIKey: BJTKZGUPPIEKGJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(tetrazol-1-yl)acetyl]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-(tetrazol-1-yl)acetyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 18538444) is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[2-(tetrazol-1-yl)acetyl]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-(tetrazol-1-yl)acetyl]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-(tetrazol-1-yl)acetyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(Cn1cnnn1)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-(tetrazol-1-yl)acetyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BJTKZGUPPIEKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2FN7O2.C2HF3O2/c31-27-7-6-26(19-28(27)32)40(30(42)24-10-16-38(17-11-24)29(41)20-39-21-34-35-36-39)13-1-12-37-14-8-23(9-15-37)18-22-2-4-25(33)5-3-22;3-2(4,5)1(6)7/h2-7,19,21,23-24H,1,8-18,20H2;(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-(tetrazol-1-yl)acetyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 730.59 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-(tetrazol-1-yl)acetyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18538444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).