[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C24H24ClF6N5O3 — CID 87722501

About [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 87722501) has the molecular formula C24H24ClF6N5O3 and a molecular weight of 579.93 g/mol. Its IUPAC name is [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87722501
• Molecular Formula: C24H24ClF6N5O3
• Molecular Weight: 579.93 g/mol
• Exact Mass: 579.15
• IUPAC Name: [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(C(F)(F)F)nc(N2CC(NC3CCN(C(=O)c4ccc(Cl)cc4)CC3)C(OC(=O)C(F)(F)F)C2)n1
• InChI: InChI=1S/C24H24ClF6N5O3/c1-13-10-19(23(26,27)28)34-22(32-13)36-11-17(18(12-36)39-21(38)24(29,30)31)33-16-6-8-35(9-7-16)20(37)14-2-4-15(25)5-3-14/h2-5,10,16-18,33H,6-9,11-12H2,1H3
• InChIKey: JSFCPBDZQAZZCZ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.93
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 87722501) is [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is Cc1cc(C(F)(F)F)nc(N2CC(NC3CCN(C(=O)c4ccc(Cl)cc4)CC3)C(OC(=O)C(F)(F)F)C2)n1.

What is the InChIKey of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is JSFCPBDZQAZZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF6N5O3/c1-13-10-19(23(26,27)28)34-22(32-13)36-11-17(18(12-36)39-21(38)24(29,30)31)33-16-6-8-35(9-7-16)20(37)14-2-4-15(25)5-3-14/h2-5,10,16-18,33H,6-9,11-12H2,1H3.

What are the key properties of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 579.93 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87722501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).