4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid

C24H31FN2O3 — CID 178149929

IUPAC4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid
SMILESCc1ccc(C(CN2CCN[C@H](C)C2)Oc2ccc(C(=O)O)c(C(C)C)c2)cc1F
InChIInChI=1S/C24H31FN2O3/c1-15(2)21-12-19(7-8-20(21)24(28)29)30-23(14-27-10-9-26-17(4)13-27)18-6-5-16(3)22(25)11-18/h5-8,11-12,15,17,23,26H,9-10,13-14H2,1-4H3,(H,28,29)/t17-,23?/m1/s1
InChIKeyYQLCQWFECGPXFE-LIXIDFRTSA-N
MW414.52 g/mol
LogP4.37
Rot. Bonds7

About 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid

4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid (PubChem CID 178149929) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid
PubChem CID178149929
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid
SMILESCc1ccc(C(CN2CCN[C@H](C)C2)Oc2ccc(C(=O)O)c(C(C)C)c2)cc1F
InChIInChI=1S/C24H31FN2O3/c1-15(2)21-12-19(7-8-20(21)24(28)29)30-23(14-27-10-9-26-17(4)13-27)18-6-5-16(3)22(25)11-18/h5-8,11-12,15,17,23,26H,9-10,13-14H2,1-4H3,(H,28,29)/t17-,23?/m1/s1
InChIKeyYQLCQWFECGPXFE-LIXIDFRTSA-N
XLogP4.37
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid with MolForge

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Related Compounds

5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid
CID 178150422
5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide
CID 178151259
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methyl-2-propan-2-ylbenzamide
CID 178149594
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
CID 178149249
2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178150296
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide
CID 178151138
5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid
CID 178150528
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149311
6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide
CID 178150810
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150345
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149905
3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid
CID 178149108

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid (CID 178149929) is 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid is Cc1ccc(C(CN2CCN[C@H](C)C2)Oc2ccc(C(=O)O)c(C(C)C)c2)cc1F.
What is the InChIKey of 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid?
The InChIKey is YQLCQWFECGPXFE-LIXIDFRTSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-15(2)21-12-19(7-8-20(21)24(28)29)30-23(14-27-10-9-26-17(4)13-27)18-6-5-16(3)22(25)11-18/h5-8,11-12,15,17,23,26H,9-10,13-14H2,1-4H3,(H,28,29)/t17-,23?/m1/s1.
What are the key properties of 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid?
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid has a molecular weight of 414.52 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 178149929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).