2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C26H32FN3O4 — CID 25377637

IUPAC2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(c3ccc(C(C)=O)cc3F)CC2)c1
InChIInChI=1S/C26H32FN3O4/c1-18(31)19-6-8-24(22(27)15-19)29-13-11-28(12-14-29)17-26(32)30-10-4-5-23(30)21-16-20(33-2)7-9-25(21)34-3/h6-9,15-16,23H,4-5,10-14,17H2,1-3H3/t23-/m1/s1
InChIKeyRHBKAWCNAZPPTK-HSZRJFAPSA-N
MW469.56 g/mol
LogP3.53
Rot. Bonds7

About 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 25377637) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID25377637
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(c3ccc(C(C)=O)cc3F)CC2)c1
InChIInChI=1S/C26H32FN3O4/c1-18(31)19-6-8-24(22(27)15-19)29-13-11-28(12-14-29)17-26(32)30-10-4-5-23(30)21-16-20(33-2)7-9-25(21)34-3/h6-9,15-16,23H,4-5,10-14,17H2,1-3H3/t23-/m1/s1
InChIKeyRHBKAWCNAZPPTK-HSZRJFAPSA-N
XLogP3.53
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 25377637) is 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(c3ccc(C(C)=O)cc3F)CC2)c1.
What is the InChIKey of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is RHBKAWCNAZPPTK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-18(31)19-6-8-24(22(27)15-19)29-13-11-28(12-14-29)17-26(32)30-10-4-5-23(30)21-16-20(33-2)7-9-25(21)34-3/h6-9,15-16,23H,4-5,10-14,17H2,1-3H3/t23-/m1/s1.
What are the key properties of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 469.56 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 25377637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).