[(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate

C27H29ClF3N3O3 — CID 69461102

About [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate

[(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 69461102) has the molecular formula C27H29ClF3N3O3 and a molecular weight of 535.99 g/mol. Its IUPAC name is [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69461102
• Molecular Formula: C27H29ClF3N3O3
• Molecular Weight: 535.99 g/mol
• Exact Mass: 535.18
• IUPAC Name: [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
• SMILES: C[C@H](Cc1c[nH]c2cc(C(=O)N3CCCCC3)ccc12)NC[C@@H](OC(=O)C(F)(F)F)c1cccc(Cl)c1
• InChI: InChI=1S/C27H29ClF3N3O3/c1-17(32-16-24(37-26(36)27(29,30)31)18-6-5-7-21(28)13-18)12-20-15-33-23-14-19(8-9-22(20)23)25(35)34-10-3-2-4-11-34/h5-9,13-15,17,24,32-33H,2-4,10-12,16H2,1H3/t17-,24-/m1/s1
• InChIKey: QFJYHRMMVQUDDD-MZNJEOGPSA-N
• XLogP: 5.81
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.99
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate (CID 69461102) is [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate is C[C@H](Cc1c[nH]c2cc(C(=O)N3CCCCC3)ccc12)NC[C@@H](OC(=O)C(F)(F)F)c1cccc(Cl)c1.

What is the InChIKey of [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is QFJYHRMMVQUDDD-MZNJEOGPSA-N. The full InChI is InChI=1S/C27H29ClF3N3O3/c1-17(32-16-24(37-26(36)27(29,30)31)18-6-5-7-21(28)13-18)12-20-15-33-23-14-19(8-9-22(20)23)25(35)34-10-3-2-4-11-34/h5-9,13-15,17,24,32-33H,2-4,10-12,16H2,1H3/t17-,24-/m1/s1.

What are the key properties of [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

[(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 535.99 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(3-chlorophenyl)-2-[[(2R)-1-[6-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69461102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).