1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid

C23H28FNO6 — CID 5177950

IUPAC1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2cc(OC)c(OC)c(OC)c2)N2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C23H28FNO6/c1-28-18-6-5-15(11-17(18)24)21(25-9-7-14(8-10-25)23(26)27)16-12-19(29-2)22(31-4)20(13-16)30-3/h5-6,11-14,21H,7-10H2,1-4H3,(H,26,27)
InChIKeyKWANRQQEASHNCX-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.75
Rot. Bonds8

About 1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 5177950) has the molecular formula C23H28FNO6 and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID5177950
Molecular FormulaC23H28FNO6
Molecular Weight433.48 g/mol
Exact Mass433.19
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2cc(OC)c(OC)c(OC)c2)N2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C23H28FNO6/c1-28-18-6-5-15(11-17(18)24)21(25-9-7-14(8-10-25)23(26)27)16-12-19(29-2)22(31-4)20(13-16)30-3/h5-6,11-14,21H,7-10H2,1-4H3,(H,26,27)
InChIKeyKWANRQQEASHNCX-UHFFFAOYSA-N
XLogP3.75
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4554341
1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4039346
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3567444
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193
1-[(3-fluoro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4012387
1-[(3,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 5032483
1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309568
1-[(3,4-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3673756
1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3345216
1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4309563
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3975318

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 5177950) is 1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(C(c2cc(OC)c(OC)c(OC)c2)N2CCC(C(=O)O)CC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is KWANRQQEASHNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO6/c1-28-18-6-5-15(11-17(18)24)21(25-9-7-14(8-10-25)23(26)27)16-12-19(29-2)22(31-4)20(13-16)30-3/h5-6,11-14,21H,7-10H2,1-4H3,(H,26,27).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 433.48 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5177950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).