4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid

C32H36ClN5O3 — CID 175725903

About 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid

4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid (PubChem CID 175725903) has the molecular formula C32H36ClN5O3 and a molecular weight of 574.13 g/mol. Its IUPAC name is 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid
• PubChem CID: 175725903
• Molecular Formula: C32H36ClN5O3
• Molecular Weight: 574.13 g/mol
• Exact Mass: 573.25
• IUPAC Name: 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid
• SMILES: CC(C)(c1ccc(OCc2ccnc(N3CCC(C4CCN(C(=O)O)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C32H36ClN5O3/c1-32(2,26-17-22(20-34)18-27(33)19-26)25-3-5-29(6-4-25)41-21-28-7-12-35-30(36-28)37-13-8-23(9-14-37)24-10-15-38(16-11-24)31(39)40/h3-7,12,17-19,23-24H,8-11,13-16,21H2,1-2H3,(H,39,40)
• InChIKey: HMSSUCXLBRXXFD-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.13
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid (CID 175725903) is 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid is CC(C)(c1ccc(OCc2ccnc(N3CCC(C4CCN(C(=O)O)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.

What is the InChIKey of 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid?

The InChIKey is HMSSUCXLBRXXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O3/c1-32(2,26-17-22(20-34)18-27(33)19-26)25-3-5-29(6-4-25)41-21-28-7-12-35-30(36-28)37-13-8-23(9-14-37)24-10-15-38(16-11-24)31(39)40/h3-7,12,17-19,23-24H,8-11,13-16,21H2,1-2H3,(H,39,40).

What are the key properties of 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid?

4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 574.13 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175725903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).