[(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C26H28ClF3N4O4 — CID 69173009

About [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 69173009) has the molecular formula C26H28ClF3N4O4 and a molecular weight of 552.98 g/mol. Its IUPAC name is [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 69173009
• Molecular Formula: C26H28ClF3N4O4
• Molecular Weight: 552.98 g/mol
• Exact Mass: 552.18
• IUPAC Name: [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: CNC(=O)c1ccccc1N1C[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@@H](OC(=O)C(F)(F)F)C1
• InChI: InChI=1S/C26H28ClF3N4O4/c1-31-23(35)19-4-2-3-5-21(19)34-14-20(22(15-34)38-25(37)26(28,29)30)32-18-10-12-33(13-11-18)24(36)16-6-8-17(27)9-7-16/h2-9,18,20,22,32H,10-15H2,1H3,(H,31,35)/t20-,22-/m0/s1
• InChIKey: RPQVZPNZMJOVLD-UNMCSNQZSA-N
• XLogP: 3.26
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 69173009) is [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is CNC(=O)c1ccccc1N1C[C@H](NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@@H](OC(=O)C(F)(F)F)C1.

What is the InChIKey of [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is RPQVZPNZMJOVLD-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H28ClF3N4O4/c1-31-23(35)19-4-2-3-5-21(19)34-14-20(22(15-34)38-25(37)26(28,29)30)32-18-10-12-33(13-11-18)24(36)16-6-8-17(27)9-7-16/h2-9,18,20,22,32H,10-15H2,1H3,(H,31,35)/t20-,22-/m0/s1.

What are the key properties of [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

[(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 552.98 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[2-(methylcarbamoyl)phenyl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69173009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).