4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid

C23H25F6NO3 — CID 164625279

IUPAC4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C23H25F6NO3/c24-22(25,26)16-5-7-17(8-6-16)33-19-10-4-15-12-14(13-30-11-1-2-20(31)32)3-9-18(15)21(19)23(27,28)29/h3-4,9-10,12,16-17,30H,1-2,5-8,11,13H2,(H,31,32)
InChIKeyREDQHELTRBMLQM-UHFFFAOYSA-N
MW477.45 g/mol
LogP6.31
Rot. Bonds8

About 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid

4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid (PubChem CID 164625279) has the molecular formula C23H25F6NO3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid
PubChem CID164625279
Molecular FormulaC23H25F6NO3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C23H25F6NO3/c24-22(25,26)16-5-7-17(8-6-16)33-19-10-4-15-12-14(13-30-11-1-2-20(31)32)3-9-18(15)21(19)23(27,28)29/h3-4,9-10,12,16-17,30H,1-2,5-8,11,13H2,(H,31,32)
InChIKeyREDQHELTRBMLQM-UHFFFAOYSA-N
XLogP6.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic 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 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid?
The IUPAC name of 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid (CID 164625279) is 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid?
The canonical SMILES for 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid is O=C(O)CCCNCc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid?
The InChIKey is REDQHELTRBMLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NO3/c24-22(25,26)16-5-7-17(8-6-16)33-19-10-4-15-12-14(13-30-11-1-2-20(31)32)3-9-18(15)21(19)23(27,28)29/h3-4,9-10,12,16-17,30H,1-2,5-8,11,13H2,(H,31,32).
What are the key properties of 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid?
4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid has a molecular weight of 477.45 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 164625279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).