5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one

C28H33Cl2F4N3O2 — CID 87389813

About 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one

5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one (PubChem CID 87389813) has the molecular formula C28H33Cl2F4N3O2 and a molecular weight of 590.49 g/mol. Its IUPAC name is 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one.

Molecular Properties

• Compound Name: 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one
• PubChem CID: 87389813
• Molecular Formula: C28H33Cl2F4N3O2
• Molecular Weight: 590.49 g/mol
• Exact Mass: 589.19
• IUPAC Name: 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one
• SMILES: CC(=O)CCC(N1CCOCC1)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
• InChI: InChI=1S/C28H33Cl2F4N3O2/c1-18(38)3-8-27(36-9-11-39-12-10-36)37-16-21(20-5-7-23(29)24(30)14-20)26(17-37)35(2)15-19-4-6-22(25(31)13-19)28(32,33)34/h4-7,13-14,21,26-27H,3,8-12,15-17H2,1-2H3/t21-,26-,27?/m1/s1
• InChIKey: GYHXMELWJKHDFI-XEEHWLSFSA-N
• XLogP: 6.08
• TPSA: 36.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one?

The IUPAC name of 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one (CID 87389813) is 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one.

What is the SMILES notation for 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one?

The canonical SMILES for 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one is CC(=O)CCC(N1CCOCC1)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 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one?

The InChIKey is GYHXMELWJKHDFI-XEEHWLSFSA-N. The full InChI is InChI=1S/C28H33Cl2F4N3O2/c1-18(38)3-8-27(36-9-11-39-12-10-36)37-16-21(20-5-7-23(29)24(30)14-20)26(17-37)35(2)15-19-4-6-22(25(31)13-19)28(32,33)34/h4-7,13-14,21,26-27H,3,8-12,15-17H2,1-2H3/t21-,26-,27?/m1/s1.

What are the key properties of 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one?

5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one has a molecular weight of 590.49 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-2-one is sourced from PubChem (CID 87389813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).