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

C30H31F6N3O2 — CID 74004477

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

1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 74004477) has the molecular formula C30H31F6N3O2 and a molecular weight of 579.59 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
• PubChem CID: 74004477
• Molecular Formula: C30H31F6N3O2
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.23
• IUPAC Name: 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
• SMILES: O=C(CCC1CCCC1)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2c[nH]c3ccccc23)C1
• InChI: InChI=1S/C30H31F6N3O2/c31-29(32,33)22-13-20(14-23(16-22)30(34,35)36)28(41)39-12-11-38(27(40)10-9-19-5-1-2-6-19)18-24(39)15-21-17-37-26-8-4-3-7-25(21)26/h3-4,7-8,13-14,16-17,19,24,37H,1-2,5-6,9-12,15,18H2
• InChIKey: NYPITBJVCLBWCM-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one (CID 74004477) is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one.

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

The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one is O=C(CCC1CCCC1)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2c[nH]c3ccccc23)C1.

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

The InChIKey is NYPITBJVCLBWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O2/c31-29(32,33)22-13-20(14-23(16-22)30(34,35)36)28(41)39-12-11-38(27(40)10-9-19-5-1-2-6-19)18-24(39)15-21-17-37-26-8-4-3-7-25(21)26/h3-4,7-8,13-14,16-17,19,24,37H,1-2,5-6,9-12,15,18H2.

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

1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 579.59 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 74004477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).