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

C31H27F6N3O3 — CID 86753900

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

benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate (PubChem CID 86753900) has the molecular formula C31H27F6N3O3 and a molecular weight of 603.56 g/mol. Its IUPAC name is benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
• PubChem CID: 86753900
• Molecular Formula: C31H27F6N3O3
• Molecular Weight: 603.56 g/mol
• Exact Mass: 603.20
• IUPAC Name: benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
• SMILES: O=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)OCc1ccccc1
• InChI: InChI=1S/C31H27F6N3O3/c32-30(33,34)23-12-21(13-24(15-23)31(35,36)37)29(42)40-11-10-39(18-28(41)43-19-20-6-2-1-3-7-20)17-25(40)14-22-16-38-27-9-5-4-8-26(22)27/h1-9,12-13,15-16,25,38H,10-11,14,17-19H2/t25-/m1/s1
• InChIKey: BGSZGYSKISJVOA-RUZDIDTESA-N
• XLogP: 6.32
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate (CID 86753900) is benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate.

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

The canonical SMILES for benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate is O=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)OCc1ccccc1.

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

The InChIKey is BGSZGYSKISJVOA-RUZDIDTESA-N. The full InChI is InChI=1S/C31H27F6N3O3/c32-30(33,34)23-12-21(13-24(15-23)31(35,36)37)29(42)40-11-10-39(18-28(41)43-19-20-6-2-1-3-7-20)17-25(40)14-22-16-38-27-9-5-4-8-26(22)27/h1-9,12-13,15-16,25,38H,10-11,14,17-19H2/t25-/m1/s1.

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

benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate has a molecular weight of 603.56 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 86753900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).