1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one

C31H35F2N3O3 — CID 56961908

IUPAC1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one
SMILESCOc1cc(CN2CCN(CCN3CCC(c4ccc(F)cc4)(c4ccc(F)cc4)C3=O)CC2)cc(OC)c1
InChIInChI=1S/C31H35F2N3O3/c1-38-28-19-23(20-29(21-28)39-2)22-35-15-13-34(14-16-35)17-18-36-12-11-31(30(36)37,24-3-7-26(32)8-4-24)25-5-9-27(33)10-6-25/h3-10,19-21H,11-18,22H2,1-2H3
InChIKeyHIMQRFVAQDISAY-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.32
Rot. Bonds9

About 1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one

1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 56961908) has the molecular formula C31H35F2N3O3 and a molecular weight of 535.64 g/mol. Its IUPAC name is 1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one
PubChem CID56961908
Molecular FormulaC31H35F2N3O3
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Name1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one
SMILESCOc1cc(CN2CCN(CCN3CCC(c4ccc(F)cc4)(c4ccc(F)cc4)C3=O)CC2)cc(OC)c1
InChIInChI=1S/C31H35F2N3O3/c1-38-28-19-23(20-29(21-28)39-2)22-35-15-13-34(14-16-35)17-18-36-12-11-31(30(36)37,24-3-7-26(32)8-4-24)25-5-9-27(33)10-6-25/h3-10,19-21H,11-18,22H2,1-2H3
InChIKeyHIMQRFVAQDISAY-UHFFFAOYSA-N
XLogP4.32
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one (CID 56961908) is 1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one is COc1cc(CN2CCN(CCN3CCC(c4ccc(F)cc4)(c4ccc(F)cc4)C3=O)CC2)cc(OC)c1.
What is the InChIKey of 1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is HIMQRFVAQDISAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O3/c1-38-28-19-23(20-29(21-28)39-2)22-35-15-13-34(14-16-35)17-18-36-12-11-31(30(36)37,24-3-7-26(32)8-4-24)25-5-9-27(33)10-6-25/h3-10,19-21H,11-18,22H2,1-2H3.
What are the key properties of 1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one?
1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 535.64 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,3-bis(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 56961908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).