1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone

C28H34Cl2F3N3O3 — CID 67328503

About 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone

1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone (PubChem CID 67328503) has the molecular formula C28H34Cl2F3N3O3 and a molecular weight of 588.50 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone
• PubChem CID: 67328503
• Molecular Formula: C28H34Cl2F3N3O3
• Molecular Weight: 588.50 g/mol
• Exact Mass: 587.19
• IUPAC Name: 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone
• SMILES: CC(Oc1ccc(C(F)(F)F)cc1)C1CN(C(=O)CN2CCN(CCCO)CC2)CC1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H34Cl2F3N3O3/c1-19(39-22-6-4-21(5-7-22)28(31,32)33)23-16-36(17-24(23)20-3-8-25(29)26(30)15-20)27(38)18-35-12-10-34(11-13-35)9-2-14-37/h3-8,15,19,23-24,37H,2,9-14,16-18H2,1H3
• InChIKey: BCNHQUVVJOUHIB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone (CID 67328503) is 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone is CC(Oc1ccc(C(F)(F)F)cc1)C1CN(C(=O)CN2CCN(CCCO)CC2)CC1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone?

The InChIKey is BCNHQUVVJOUHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2F3N3O3/c1-19(39-22-6-4-21(5-7-22)28(31,32)33)23-16-36(17-24(23)20-3-8-25(29)26(30)15-20)27(38)18-35-12-10-34(11-13-35)9-2-14-37/h3-8,15,19,23-24,37H,2,9-14,16-18H2,1H3.

What are the key properties of 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone?

1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone has a molecular weight of 588.50 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 67328503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).