[2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone

C38H39F3N2O3S — CID 123914238

About [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone

[2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone (PubChem CID 123914238) has the molecular formula C38H39F3N2O3S and a molecular weight of 660.80 g/mol. Its IUPAC name is [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone
• PubChem CID: 123914238
• Molecular Formula: C38H39F3N2O3S
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.26
• IUPAC Name: [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone
• SMILES: Cc1cc(C(=O)C2CC2C(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc(C(=O)N2CCCC2c2cccs2)c1
• InChI: InChI=1S/C38H39F3N2O3S/c1-24-16-27(20-28(17-24)37(46)43-14-6-12-33(43)35-13-7-15-47-35)36(45)32-21-30(32)31(19-25-8-3-2-4-9-25)34(44)23-42-22-26-10-5-11-29(18-26)38(39,40)41/h2-5,7-11,13,15-18,20,30-34,42,44H,6,12,14,19,21-23H2,1H3
• InChIKey: IYZOHMSKUVIGMX-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone?

The IUPAC name of [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone (CID 123914238) is [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone.

What is the SMILES notation for [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone?

The canonical SMILES for [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone is Cc1cc(C(=O)C2CC2C(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc(C(=O)N2CCCC2c2cccs2)c1.

What is the InChIKey of [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone?

The InChIKey is IYZOHMSKUVIGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N2O3S/c1-24-16-27(20-28(17-24)37(46)43-14-6-12-33(43)35-13-7-15-47-35)36(45)32-21-30(32)31(19-25-8-3-2-4-9-25)34(44)23-42-22-26-10-5-11-29(18-26)38(39,40)41/h2-5,7-11,13,15-18,20,30-34,42,44H,6,12,14,19,21-23H2,1H3.

What are the key properties of [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone?

[2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone has a molecular weight of 660.80 g/mol, XLogP of 7.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]cyclopropyl]-[3-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanone is sourced from PubChem (CID 123914238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).