[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone

C24H29F2N3O2 — CID 4913166

IUPAC[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29F2N3O2/c25-21-7-3-19(4-8-21)23(20-5-9-22(26)10-6-20)31-18-17-27-13-15-29(16-14-27)24(30)28-11-1-2-12-28/h3-10,23H,1-2,11-18H2
InChIKeyXEDKTMDLXCLQOF-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.90
Rot. Bonds6

About [4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone

[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 4913166) has the molecular formula C24H29F2N3O2 and a molecular weight of 429.51 g/mol. Its IUPAC name is [4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID4913166
Molecular FormulaC24H29F2N3O2
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29F2N3O2/c25-21-7-3-19(4-8-21)23(20-5-9-22(26)10-6-20)31-18-17-27-13-15-29(16-14-27)24(30)28-11-1-2-12-28/h3-10,23H,1-2,11-18H2
InChIKeyXEDKTMDLXCLQOF-UHFFFAOYSA-N
XLogP3.90
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone (CID 4913166) is [4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XEDKTMDLXCLQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O2/c25-21-7-3-19(4-8-21)23(20-5-9-22(26)10-6-20)31-18-17-27-13-15-29(16-14-27)24(30)28-11-1-2-12-28/h3-10,23H,1-2,11-18H2.
What are the key properties of [4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?
[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 429.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 4913166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).