[3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C26H30ClF5N4O3S — CID 75148487

About [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

[3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 75148487) has the molecular formula C26H30ClF5N4O3S and a molecular weight of 609.06 g/mol. Its IUPAC name is [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

• Compound Name: [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
• PubChem CID: 75148487
• Molecular Formula: C26H30ClF5N4O3S
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.16
• IUPAC Name: [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
• SMILES: CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCCN(S(C)(=O)=O)CC2)CC1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C26H30ClF5N4O3S/c1-33(14-17-4-6-20(22(28)12-17)26(30,31)32)24-16-35(15-19(24)18-5-7-21(27)23(29)13-18)25(37)34-8-3-9-36(11-10-34)40(2,38)39/h4-7,12-13,19,24H,3,8-11,14-16H2,1-2H3
• InChIKey: UWOJTCIDUWPXBH-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?

The IUPAC name of [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 75148487) is [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

What is the SMILES notation for [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?

The canonical SMILES for [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCCN(S(C)(=O)=O)CC2)CC1c1ccc(Cl)c(F)c1.

What is the InChIKey of [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?

The InChIKey is UWOJTCIDUWPXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF5N4O3S/c1-33(14-17-4-6-20(22(28)12-17)26(30,31)32)24-16-35(15-19(24)18-5-7-21(27)23(29)13-18)25(37)34-8-3-9-36(11-10-34)40(2,38)39/h4-7,12-13,19,24H,3,8-11,14-16H2,1-2H3.

What are the key properties of [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?

[3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 609.06 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chloro-3-fluorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 75148487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).