(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C29H30F6N2O3 — CID 143517519

About (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 143517519) has the molecular formula C29H30F6N2O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

• Compound Name: (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
• PubChem CID: 143517519
• Molecular Formula: C29H30F6N2O3
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.22
• IUPAC Name: (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
• SMILES: Cc1ccccc1C1C2CC(N3CCCC(=O)CC3)C(=O)N2C[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H30F6N2O3/c1-17-5-2-3-7-22(17)26-23-14-24(36-9-4-6-21(38)8-10-36)27(39)37(23)15-25(26)40-16-18-11-19(28(30,31)32)13-20(12-18)29(33,34)35/h2-3,5,7,11-13,23-26H,4,6,8-10,14-16H2,1H3/t23?,24?,25-,26?/m0/s1
• InChIKey: QBYCBTYWGDVKEE-BBJQCEGISA-N
• XLogP: 5.74
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

The IUPAC name of (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 143517519) is (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

What is the SMILES notation for (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

The canonical SMILES for (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is Cc1ccccc1C1C2CC(N3CCCC(=O)CC3)C(=O)N2C[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

The InChIKey is QBYCBTYWGDVKEE-BBJQCEGISA-N. The full InChI is InChI=1S/C29H30F6N2O3/c1-17-5-2-3-7-22(17)26-23-14-24(36-9-4-6-21(38)8-10-36)27(39)37(23)15-25(26)40-16-18-11-19(28(30,31)32)13-20(12-18)29(33,34)35/h2-3,5,7,11-13,23-26H,4,6,8-10,14-16H2,1H3/t23?,24?,25-,26?/m0/s1.

What are the key properties of (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 568.56 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 143517519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).