1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid

C20H21F2NO3 — CID 4554341

IUPAC1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2cccc(F)c2)N2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C20H21F2NO3/c1-26-18-6-5-15(12-17(18)22)19(14-3-2-4-16(21)11-14)23-9-7-13(8-10-23)20(24)25/h2-6,11-13,19H,7-10H2,1H3,(H,24,25)
InChIKeyNICHJXCKLCCXKD-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.86
Rot. Bonds5

About 1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid

1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4554341) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4554341
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2cccc(F)c2)N2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C20H21F2NO3/c1-26-18-6-5-15(12-17(18)22)19(14-3-2-4-16(21)11-14)23-9-7-13(8-10-23)20(24)25/h2-6,11-13,19H,7-10H2,1H3,(H,24,25)
InChIKeyNICHJXCKLCCXKD-UHFFFAOYSA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5177950
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3975318
1-[bis(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3912751
1-[(2,4-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4015353
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-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4672401
1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5138377
1-[(3-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4006339
1-[(3,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 5032483

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 4554341) is 1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(C(c2cccc(F)c2)N2CCC(C(=O)O)CC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is NICHJXCKLCCXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-26-18-6-5-15(12-17(18)22)19(14-3-2-4-16(21)11-14)23-9-7-13(8-10-23)20(24)25/h2-6,11-13,19H,7-10H2,1H3,(H,24,25).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4554341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).