2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid

C33H33Cl2N3O5 — CID 67264972

About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid (PubChem CID 67264972) has the molecular formula C33H33Cl2N3O5 and a molecular weight of 622.55 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
• PubChem CID: 67264972
• Molecular Formula: C33H33Cl2N3O5
• Molecular Weight: 622.55 g/mol
• Exact Mass: 621.18
• IUPAC Name: 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
• SMILES: COCC(C)Oc1ccc(C2CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3CC(=O)O)CC2)cc1
• InChI: InChI=1S/C33H33Cl2N3O5/c1-21(20-42-2)43-26-13-9-22(10-14-26)23-15-17-37(18-16-23)33(41)31-27(19-30(39)40)32(24-7-11-25(34)12-8-24)38(36-31)29-6-4-3-5-28(29)35/h3-14,21,23H,15-20H2,1-2H3,(H,39,40)
• InChIKey: LXJIXYRVDGWOGT-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?

The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid (CID 67264972) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid.

What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?

The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid is COCC(C)Oc1ccc(C2CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3CC(=O)O)CC2)cc1.

What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?

The InChIKey is LXJIXYRVDGWOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O5/c1-21(20-42-2)43-26-13-9-22(10-14-26)23-15-17-37(18-16-23)33(41)31-27(19-30(39)40)32(24-7-11-25(34)12-8-24)38(36-31)29-6-4-3-5-28(29)35/h3-14,21,23H,15-20H2,1-2H3,(H,39,40).

What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid?

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid has a molecular weight of 622.55 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[4-(1-methoxypropan-2-yloxy)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 67264972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).