(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide

C27H32ClF3N2O4 — CID 58080426

About (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 58080426) has the molecular formula C27H32ClF3N2O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
• PubChem CID: 58080426
• Molecular Formula: C27H32ClF3N2O4
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.20
• IUPAC Name: (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
• SMILES: CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2OC(F)(F)F)C1
• InChI: InChI=1S/C27H32ClF3N2O4/c1-18(2)14-33(15-19-12-22(28)25-24(13-19)35-10-5-11-36-25)26(34)21-8-9-32(17-21)16-20-6-3-4-7-23(20)37-27(29,30)31/h3-4,6-7,12-13,18,21H,5,8-11,14-17H2,1-2H3/t21-/m1/s1
• InChIKey: IHASKOROCFKNKB-OAQYLSRUSA-N
• XLogP: 5.91
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide (CID 58080426) is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2OC(F)(F)F)C1.

What is the InChIKey of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?

The InChIKey is IHASKOROCFKNKB-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H32ClF3N2O4/c1-18(2)14-33(15-19-12-22(28)25-24(13-19)35-10-5-11-36-25)26(34)21-8-9-32(17-21)16-20-6-3-4-7-23(20)37-27(29,30)31/h3-4,6-7,12-13,18,21H,5,8-11,14-17H2,1-2H3/t21-/m1/s1.

What are the key properties of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 541.01 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).