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

C30H41FN2O4 — CID 69297442

IUPAC3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
SMILESC[C@@H]1CN(C(=O)COc2c(C(C)(C)C)cc(C(=O)O)cc2C(C)(C)C)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C30H41FN2O4/c1-19-16-33(20(2)15-32(19)17-21-9-11-23(31)12-10-21)26(34)18-37-27-24(29(3,4)5)13-22(28(35)36)14-25(27)30(6,7)8/h9-14,19-20H,15-18H2,1-8H3,(H,35,36)/t19-,20+/m1/s1
InChIKeyDIRHLORLXMPYER-UXHICEINSA-N
MW512.67 g/mol
LogP5.62
Rot. Bonds6

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

3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid (PubChem CID 69297442) has the molecular formula C30H41FN2O4 and a molecular weight of 512.67 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
PubChem CID69297442
Molecular FormulaC30H41FN2O4
Molecular Weight512.67 g/mol
Exact Mass512.31
IUPAC Name3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
SMILESC[C@@H]1CN(C(=O)COc2c(C(C)(C)C)cc(C(=O)O)cc2C(C)(C)C)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C30H41FN2O4/c1-19-16-33(20(2)15-32(19)17-21-9-11-23(31)12-10-21)26(34)18-37-27-24(29(3,4)5)13-22(28(35)36)14-25(27)30(6,7)8/h9-14,19-20H,15-18H2,1-8H3,(H,35,36)/t19-,20+/m1/s1
InChIKeyDIRHLORLXMPYER-UXHICEINSA-N
XLogP5.62
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone
CID 69295753
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
2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22263705
2-(2,6-dichloro-4-fluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 142644957
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoic acid
CID 54164184
6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 54443700
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone
CID 22264834
2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 22264873
3,5-dichloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 54293127
2-(4-acetyl-2,6-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69298456
methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264021

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?
The IUPAC name of 3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid (CID 69297442) is 3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid is C[C@@H]1CN(C(=O)COc2c(C(C)(C)C)cc(C(=O)O)cc2C(C)(C)C)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?
The InChIKey is DIRHLORLXMPYER-UXHICEINSA-N. The full InChI is InChI=1S/C30H41FN2O4/c1-19-16-33(20(2)15-32(19)17-21-9-11-23(31)12-10-21)26(34)18-37-27-24(29(3,4)5)13-22(28(35)36)14-25(27)30(6,7)8/h9-14,19-20H,15-18H2,1-8H3,(H,35,36)/t19-,20+/m1/s1.
What are the key properties of 3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid?
3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid has a molecular weight of 512.67 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 69297442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).