1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid

C23H28FNO4 — CID 4588207

IUPAC1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(F)cc2)N2CCC(C(=O)O)CC2)cc1OCC
InChIInChI=1S/C23H28FNO4/c1-3-28-20-10-7-18(15-21(20)29-4-2)22(16-5-8-19(24)9-6-16)25-13-11-17(12-14-25)23(26)27/h5-10,15,17,22H,3-4,11-14H2,1-2H3,(H,26,27)
InChIKeyMAJQZPVBCKNNAE-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.51
Rot. Bonds8

About 1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid

1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4588207) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4588207
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Name1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(F)cc2)N2CCC(C(=O)O)CC2)cc1OCC
InChIInChI=1S/C23H28FNO4/c1-3-28-20-10-7-18(15-21(20)29-4-2)22(16-5-8-19(24)9-6-16)25-13-11-17(12-14-25)23(26)27/h5-10,15,17,22H,3-4,11-14H2,1-2H3,(H,26,27)
InChIKeyMAJQZPVBCKNNAE-UHFFFAOYSA-N
XLogP4.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3975318
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4611423
1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4539522
1-[(3-ethoxy-4-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4259060
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3643128
1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5138377
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(3-ethoxy-4-methoxyphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
CID 3877248
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3543800

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 4588207) is 1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccc(C(c2ccc(F)cc2)N2CCC(C(=O)O)CC2)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is MAJQZPVBCKNNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-3-28-20-10-7-18(15-21(20)29-4-2)22(16-5-8-19(24)9-6-16)25-13-11-17(12-14-25)23(26)27/h5-10,15,17,22H,3-4,11-14H2,1-2H3,(H,26,27).
What are the key properties of 1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4588207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).