1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea

C29H34N4O3 — CID 129101762

About 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea (PubChem CID 129101762) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
• PubChem CID: 129101762
• Molecular Formula: C29H34N4O3
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.26
• IUPAC Name: 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
• SMILES: N#Cc1ccc(C2CCN(C(=O)c3ccc(C4CCC4)c(NC(=O)NC[C@H]4CCOC4)c3)CC2)cc1
• InChI: InChI=1S/C29H34N4O3/c30-17-20-4-6-22(7-5-20)23-10-13-33(14-11-23)28(34)25-8-9-26(24-2-1-3-24)27(16-25)32-29(35)31-18-21-12-15-36-19-21/h4-9,16,21,23-24H,1-3,10-15,18-19H2,(H2,31,32,35)/t21-/m1/s1
• InChIKey: FRQOJTYPLTZISV-OAQYLSRUSA-N
• XLogP: 5.00
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?

The IUPAC name of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea (CID 129101762) is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea.

What is the SMILES notation for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?

The canonical SMILES for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea is N#Cc1ccc(C2CCN(C(=O)c3ccc(C4CCC4)c(NC(=O)NC[C@H]4CCOC4)c3)CC2)cc1.

What is the InChIKey of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?

The InChIKey is FRQOJTYPLTZISV-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34N4O3/c30-17-20-4-6-22(7-5-20)23-10-13-33(14-11-23)28(34)25-8-9-26(24-2-1-3-24)27(16-25)32-29(35)31-18-21-12-15-36-19-21/h4-9,16,21,23-24H,1-3,10-15,18-19H2,(H2,31,32,35)/t21-/m1/s1.

What are the key properties of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea has a molecular weight of 486.62 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 129101762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).