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

C26H25F6N3O2 — CID 21041077

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

4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one (PubChem CID 21041077) has the molecular formula C26H25F6N3O2 and a molecular weight of 525.49 g/mol. Its IUPAC name is 4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one.

Molecular Properties

• Compound Name: 4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one
• PubChem CID: 21041077
• Molecular Formula: C26H25F6N3O2
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.19
• IUPAC Name: 4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one
• SMILES: CC(=O)CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2c[nH]c3ccccc23)C1
• InChI: InChI=1S/C26H25F6N3O2/c1-16(36)6-7-34-8-9-35(21(15-34)12-18-14-33-23-5-3-2-4-22(18)23)24(37)17-10-19(25(27,28)29)13-20(11-17)26(30,31)32/h2-5,10-11,13-14,21,33H,6-9,12,15H2,1H3
• InChIKey: OTNLDIZLGAXMSA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one (CID 21041077) is 4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one.

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

The canonical SMILES for 4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one is CC(=O)CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2c[nH]c3ccccc23)C1.

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

The InChIKey is OTNLDIZLGAXMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O2/c1-16(36)6-7-34-8-9-35(21(15-34)12-18-14-33-23-5-3-2-4-22(18)23)24(37)17-10-19(25(27,28)29)13-20(11-17)26(30,31)32/h2-5,10-11,13-14,21,33H,6-9,12,15H2,1H3.

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

4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one has a molecular weight of 525.49 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one is sourced from PubChem (CID 21041077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).