[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone

C27H24Cl2F4N2O2 — CID 87313937

About [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 87313937) has the molecular formula C27H24Cl2F4N2O2 and a molecular weight of 555.40 g/mol. Its IUPAC name is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
• PubChem CID: 87313937
• Molecular Formula: C27H24Cl2F4N2O2
• Molecular Weight: 555.40 g/mol
• Exact Mass: 554.12
• IUPAC Name: [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
• SMILES: COc1ccccc1C(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
• InChI: InChI=1S/C27H24Cl2F4N2O2/c1-34(13-16-7-9-20(23(30)11-16)27(31,32)33)24-15-35(26(36)18-5-3-4-6-25(18)37-2)14-19(24)17-8-10-21(28)22(29)12-17/h3-12,19,24H,13-15H2,1-2H3/t19-,24-/m1/s1
• InChIKey: XLCBHVZMPMAAQT-NTKDMRAZSA-N
• XLogP: 6.90
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.40
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone?

The IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone (CID 87313937) is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone.

What is the SMILES notation for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone?

The canonical SMILES for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1.

What is the InChIKey of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone?

The InChIKey is XLCBHVZMPMAAQT-NTKDMRAZSA-N. The full InChI is InChI=1S/C27H24Cl2F4N2O2/c1-34(13-16-7-9-20(23(30)11-16)27(31,32)33)24-15-35(26(36)18-5-3-4-6-25(18)37-2)14-19(24)17-8-10-21(28)22(29)12-17/h3-12,19,24H,13-15H2,1-2H3/t19-,24-/m1/s1.

What are the key properties of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone?

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 555.40 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 87313937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).