2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid

C26H33FN2O4 — CID 69298616

IUPAC2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid
SMILESCc1ccc(C(C)C)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c1C(=O)O
InChIInChI=1S/C26H33FN2O4/c1-16(2)22-11-6-17(3)24(26(31)32)25(22)33-15-23(30)29-13-18(4)28(12-19(29)5)14-20-7-9-21(27)10-8-20/h6-11,16,18-19H,12-15H2,1-5H3,(H,31,32)/t18-,19+/m1/s1
InChIKeyUMWUTLZTJVUJOA-MOPGFXCFSA-N
MW456.56 g/mol
LogP4.46
Rot. Bonds7

About 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid

2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid (PubChem CID 69298616) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid
PubChem CID69298616
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Name2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid
SMILESCc1ccc(C(C)C)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c1C(=O)O
InChIInChI=1S/C26H33FN2O4/c1-16(2)22-11-6-17(3)24(26(31)32)25(22)33-15-23(30)29-13-18(4)28(12-19(29)5)14-20-7-9-21(27)10-8-20/h6-11,16,18-19H,12-15H2,1-5H3,(H,31,32)/t18-,19+/m1/s1
InChIKeyUMWUTLZTJVUJOA-MOPGFXCFSA-N
XLogP4.46
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3-methyl-6-propan-2-ylbenzoic acid
CID 22264672
2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264750
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid
CID 54164184
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-methylnaphthalen-1-yl)oxyethanone
CID 22263771
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22265150
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
2-(2,6-dichloro-4-fluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 142644957
4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-diiodobenzoic acid
CID 22263790
4-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxybenzoic acid
CID 54203853
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(3,4,5-trimethylphenoxy)ethanone
CID 69295779
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone
CID 22264834
3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 69297442

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid?
The IUPAC name of 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid (CID 69298616) is 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid?
The canonical SMILES for 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid is Cc1ccc(C(C)C)c(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)c1C(=O)O.
What is the InChIKey of 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid?
The InChIKey is UMWUTLZTJVUJOA-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-16(2)22-11-6-17(3)24(26(31)32)25(22)33-15-23(30)29-13-18(4)28(12-19(29)5)14-20-7-9-21(27)10-8-20/h6-11,16,18-19H,12-15H2,1-5H3,(H,31,32)/t18-,19+/m1/s1.
What are the key properties of 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid?
2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid has a molecular weight of 456.56 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoic acid is sourced from PubChem (CID 69298616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).