1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one

C25H23F6N3O2 — CID 86594235

About 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one

1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one (PubChem CID 86594235) has the molecular formula C25H23F6N3O2 and a molecular weight of 511.47 g/mol. Its IUPAC name is 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
• PubChem CID: 86594235
• Molecular Formula: C25H23F6N3O2
• Molecular Weight: 511.47 g/mol
• Exact Mass: 511.17
• IUPAC Name: 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
• SMILES: CC(=O)CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
• InChI: InChI=1S/C25H23F6N3O2/c1-15(35)13-33-6-7-34(20(14-33)10-17-12-32-22-5-3-2-4-21(17)22)23(36)16-8-18(24(26,27)28)11-19(9-16)25(29,30)31/h2-5,8-9,11-12,20,32H,6-7,10,13-14H2,1H3/t20-/m1/s1
• InChIKey: GLPIYAXATFUFQV-HXUWFJFHSA-N
• XLogP: 5.16
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.47
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one?

The IUPAC name of 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one (CID 86594235) is 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one.

What is the SMILES notation for 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one?

The canonical SMILES for 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one is CC(=O)CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1.

What is the InChIKey of 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one?

The InChIKey is GLPIYAXATFUFQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23F6N3O2/c1-15(35)13-33-6-7-34(20(14-33)10-17-12-32-22-5-3-2-4-21(17)22)23(36)16-8-18(24(26,27)28)11-19(9-16)25(29,30)31/h2-5,8-9,11-12,20,32H,6-7,10,13-14H2,1H3/t20-/m1/s1.

What are the key properties of 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one?

1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one has a molecular weight of 511.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one is sourced from PubChem (CID 86594235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).