[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C28H29ClF4N6O — CID 59312442

About [(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 59312442) has the molecular formula C28H29ClF4N6O and a molecular weight of 577.03 g/mol. Its IUPAC name is [(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 59312442
• Molecular Formula: C28H29ClF4N6O
• Molecular Weight: 577.03 g/mol
• Exact Mass: 576.20
• IUPAC Name: [(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• SMILES: CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)N2CCN(c3ncccn3)CC2)C[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C28H29ClF4N6O/c1-36(16-19-6-7-23(24(30)14-19)28(31,32)33)25-18-39(17-22(25)20-4-2-5-21(29)15-20)27(40)38-12-10-37(11-13-38)26-34-8-3-9-35-26/h2-9,14-15,22,25H,10-13,16-18H2,1H3/t22-,25+/m1/s1
• InChIKey: YCNCAVOPOLHOSG-RDGATRHJSA-N
• XLogP: 5.13
• TPSA: 55.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.03
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 59312442) is [(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

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

The canonical SMILES for [(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)N2CCN(c3ncccn3)CC2)C[C@@H]1c1cccc(Cl)c1.

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

The InChIKey is YCNCAVOPOLHOSG-RDGATRHJSA-N. The full InChI is InChI=1S/C28H29ClF4N6O/c1-36(16-19-6-7-23(24(30)14-19)28(31,32)33)25-18-39(17-22(25)20-4-2-5-21(29)15-20)27(40)38-12-10-37(11-13-38)26-34-8-3-9-35-26/h2-9,14-15,22,25H,10-13,16-18H2,1H3/t22-,25+/m1/s1.

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

[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 577.03 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 59312442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).