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

C35H43F5N4O3 — CID 69091872

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

1-[1-[[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 69091872) has the molecular formula C35H43F5N4O3 and a molecular weight of 662.74 g/mol. Its IUPAC name is 1-[1-[[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-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-[[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
• PubChem CID: 69091872
• Molecular Formula: C35H43F5N4O3
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.33
• IUPAC Name: 1-[1-[[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-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]2CN(C(=O)C3CCC(F)(F)CC3)C[C@]2(O)c2ccccc2)CC1
• InChI: InChI=1S/C35H43F5N4O3/c1-2-18-44(32(46)41-21-25-8-10-28(11-9-25)35(38,39)40)30-14-19-42(20-15-30)22-29-23-43(24-34(29,47)27-6-4-3-5-7-27)31(45)26-12-16-33(36,37)17-13-26/h2-11,26,29-30,47H,1,12-24H2,(H,41,46)/t29-,34-/m0/s1
• InChIKey: IRPCZVYAJAOVET-DODOAAEWSA-N
• XLogP: 6.04
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
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-[[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-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-[[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 69091872) is 1-[1-[[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-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-[[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-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-[[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-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]2CN(C(=O)C3CCC(F)(F)CC3)C[C@]2(O)c2ccccc2)CC1.

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

The InChIKey is IRPCZVYAJAOVET-DODOAAEWSA-N. The full InChI is InChI=1S/C35H43F5N4O3/c1-2-18-44(32(46)41-21-25-8-10-28(11-9-25)35(38,39)40)30-14-19-42(20-15-30)22-29-23-43(24-34(29,47)27-6-4-3-5-7-27)31(45)26-12-16-33(36,37)17-13-26/h2-11,26,29-30,47H,1,12-24H2,(H,41,46)/t29-,34-/m0/s1.

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

1-[1-[[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-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 662.74 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-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 69091872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).