4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C20H25F4NO3 — CID 91731299

IUPAC4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCC(C)CCCOC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C20H25F4NO3/c1-13(2)4-3-11-28-19(27)14-7-9-25(10-8-14)18(26)15-5-6-16(17(21)12-15)20(22,23)24/h5-6,12-14H,3-4,7-11H2,1-2H3
InChIKeyIWVMCYFNEUUENC-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.68
Rot. Bonds6

About 4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91731299) has the molecular formula C20H25F4NO3 and a molecular weight of 403.42 g/mol. Its IUPAC name is 4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91731299
Molecular FormulaC20H25F4NO3
Molecular Weight403.42 g/mol
Exact Mass403.18
IUPAC Name4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCC(C)CCCOC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C20H25F4NO3/c1-13(2)4-3-11-28-19(27)14-7-9-25(10-8-14)18(26)15-5-6-16(17(21)12-15)20(22,23)24/h5-6,12-14H,3-4,7-11H2,1-2H3
InChIKeyIWVMCYFNEUUENC-UHFFFAOYSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of 4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91731299) is 4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for 4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CC(C)CCCOC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is IWVMCYFNEUUENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4NO3/c1-13(2)4-3-11-28-19(27)14-7-9-25(10-8-14)18(26)15-5-6-16(17(21)12-15)20(22,23)24/h5-6,12-14H,3-4,7-11H2,1-2H3.
What are the key properties of 4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 403.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91731299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).