3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid

C27H28FNO3 — CID 66951291

IUPAC3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
SMILESCC1CN(Cc2ccc(Oc3ccc(F)cc3)cc2)CCC1(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C27H28FNO3/c1-19-17-29(15-14-27(19,2)22-5-3-4-21(16-22)26(30)31)18-20-6-10-24(11-7-20)32-25-12-8-23(28)9-13-25/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,30,31)
InChIKeyYDOLRGRFDIGQQN-UHFFFAOYSA-N
MW433.52 g/mol
LogP6.12
Rot. Bonds6

About 3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid

3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid (PubChem CID 66951291) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
PubChem CID66951291
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
SMILESCC1CN(Cc2ccc(Oc3ccc(F)cc3)cc2)CCC1(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C27H28FNO3/c1-19-17-29(15-14-27(19,2)22-5-3-4-21(16-22)26(30)31)18-20-6-10-24(11-7-20)32-25-12-8-23(28)9-13-25/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,30,31)
InChIKeyYDOLRGRFDIGQQN-UHFFFAOYSA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid?
The IUPAC name of 3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid (CID 66951291) is 3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid is CC1CN(Cc2ccc(Oc3ccc(F)cc3)cc2)CCC1(C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid?
The InChIKey is YDOLRGRFDIGQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-19-17-29(15-14-27(19,2)22-5-3-4-21(16-22)26(30)31)18-20-6-10-24(11-7-20)32-25-12-8-23(28)9-13-25/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,30,31).
What are the key properties of 3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid?
3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid has a molecular weight of 433.52 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid is sourced from PubChem (CID 66951291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).