1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C28H35F3N4O2 — CID 141246194

About 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 141246194) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
• PubChem CID: 141246194
• Molecular Formula: C28H35F3N4O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.27
• IUPAC Name: 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
• SMILES: C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN(C[C@H]2CNC[C@]2(O)c2ccccc2)CC1
• InChI: InChI=1S/C28H35F3N4O2/c1-2-14-35(26(36)33-17-21-8-10-23(11-9-21)28(29,30)31)25-12-15-34(16-13-25)19-24-18-32-20-27(24,37)22-6-4-3-5-7-22/h2-11,24-25,32,37H,1,12-20H2,(H,33,36)/t24-,27+/m1/s1
• InChIKey: COUJESLDBOPKQN-SQHAQQRYSA-N
• XLogP: 3.97
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?

The IUPAC name of 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 141246194) is 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

What is the SMILES notation for 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?

The canonical SMILES for 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea is C=CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN(C[C@H]2CNC[C@]2(O)c2ccccc2)CC1.

What is the InChIKey of 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?

The InChIKey is COUJESLDBOPKQN-SQHAQQRYSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-2-14-35(26(36)33-17-21-8-10-23(11-9-21)28(29,30)31)25-12-15-34(16-13-25)19-24-18-32-20-27(24,37)22-6-4-3-5-7-22/h2-11,24-25,32,37H,1,12-20H2,(H,33,36)/t24-,27+/m1/s1.

What are the key properties of 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?

1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 516.61 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 141246194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).