1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea

C35H45N3O2 — CID 69080828

About 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea

1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea (PubChem CID 69080828) has the molecular formula C35H45N3O2 and a molecular weight of 539.76 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea
• PubChem CID: 69080828
• Molecular Formula: C35H45N3O2
• Molecular Weight: 539.76 g/mol
• Exact Mass: 539.35
• IUPAC Name: 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea
• SMILES: C[C@H](NC(=O)NC1CCC(CCN2CCCCC2c2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H45N3O2/c1-27(35(40,30-15-7-3-8-16-30)31-17-9-4-10-18-31)36-34(39)37-32-22-20-28(21-23-32)24-26-38-25-12-11-19-33(38)29-13-5-2-6-14-29/h2-10,13-18,27-28,32-33,40H,11-12,19-26H2,1H3,(H2,36,37,39)/t27-,28?,32?,33?/m0/s1
• InChIKey: UJRPRKMLSXAOSJ-MEZUMIRCSA-N
• XLogP: 6.79
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.76
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea?

The IUPAC name of 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea (CID 69080828) is 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea.

What is the SMILES notation for 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea?

The canonical SMILES for 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea is C[C@H](NC(=O)NC1CCC(CCN2CCCCC2c2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea?

The InChIKey is UJRPRKMLSXAOSJ-MEZUMIRCSA-N. The full InChI is InChI=1S/C35H45N3O2/c1-27(35(40,30-15-7-3-8-16-30)31-17-9-4-10-18-31)36-34(39)37-32-22-20-28(21-23-32)24-26-38-25-12-11-19-33(38)29-13-5-2-6-14-29/h2-10,13-18,27-28,32-33,40H,11-12,19-26H2,1H3,(H2,36,37,39)/t27-,28?,32?,33?/m0/s1.

What are the key properties of 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea?

1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea has a molecular weight of 539.76 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea is sourced from PubChem (CID 69080828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).