4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid

C25H25F7N2O4 — CID 87304981

IUPAC4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N(CCCOCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H25F7N2O4/c26-20-2-4-21(5-3-20)34(22(35)17-6-9-33(10-7-17)23(36)37)8-1-11-38-15-16-12-18(24(27,28)29)14-19(13-16)25(30,31)32/h2-5,12-14,17H,1,6-11,15H2,(H,36,37)
InChIKeyOOMPCOMVFRPUAN-UHFFFAOYSA-N
MW550.47 g/mol
LogP6.19
Rot. Bonds8

About 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid

4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid (PubChem CID 87304981) has the molecular formula C25H25F7N2O4 and a molecular weight of 550.47 g/mol. Its IUPAC name is 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid
PubChem CID87304981
Molecular FormulaC25H25F7N2O4
Molecular Weight550.47 g/mol
Exact Mass550.17
IUPAC Name4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N(CCCOCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H25F7N2O4/c26-20-2-4-21(5-3-20)34(22(35)17-6-9-33(10-7-17)23(36)37)8-1-11-38-15-16-12-18(24(27,28)29)14-19(13-16)25(30,31)32/h2-5,12-14,17H,1,6-11,15H2,(H,36,37)
InChIKeyOOMPCOMVFRPUAN-UHFFFAOYSA-N
XLogP6.19
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic 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-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid (CID 87304981) is 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(C(=O)N(CCCOCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is OOMPCOMVFRPUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F7N2O4/c26-20-2-4-21(5-3-20)34(22(35)17-6-9-33(10-7-17)23(36)37)8-1-11-38-15-16-12-18(24(27,28)29)14-19(13-16)25(30,31)32/h2-5,12-14,17H,1,6-11,15H2,(H,36,37).
What are the key properties of 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid?
4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 550.47 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propyl-(4-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87304981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).