4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid

C24H29FN2O6 — CID 54203853

IUPAC4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C24H29FN2O6/c1-15-12-27(16(2)11-26(15)13-17-5-7-19(25)8-6-17)22(28)14-33-23-20(31-3)9-18(24(29)30)10-21(23)32-4/h5-10,15-16H,11-14H2,1-4H3,(H,29,30)/t15-,16+/m0/s1
InChIKeyPRDBXZKOTBSUHP-JKSUJKDBSA-N
MW460.50 g/mol
LogP3.04
Rot. Bonds8

About 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid

4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid (PubChem CID 54203853) has the molecular formula C24H29FN2O6 and a molecular weight of 460.50 g/mol. Its IUPAC name is 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid
PubChem CID54203853
Molecular FormulaC24H29FN2O6
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C24H29FN2O6/c1-15-12-27(16(2)11-26(15)13-17-5-7-19(25)8-6-17)22(28)14-33-23-20(31-3)9-18(24(29)30)10-21(23)32-4/h5-10,15-16H,11-14H2,1-4H3,(H,29,30)/t15-,16+/m0/s1
InChIKeyPRDBXZKOTBSUHP-JKSUJKDBSA-N
XLogP3.04
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid (CID 54203853) is 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid?
The InChIKey is PRDBXZKOTBSUHP-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H29FN2O6/c1-15-12-27(16(2)11-26(15)13-17-5-7-19(25)8-6-17)22(28)14-33-23-20(31-3)9-18(24(29)30)10-21(23)32-4/h5-10,15-16H,11-14H2,1-4H3,(H,29,30)/t15-,16+/m0/s1.
What are the key properties of 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid?
4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid has a molecular weight of 460.50 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 54203853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).