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

C19H23F4NO3 — CID 91731203

IUPACpentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCOC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C19H23F4NO3/c1-2-3-4-11-27-18(26)13-7-9-24(10-8-13)17(25)14-5-6-15(16(20)12-14)19(21,22)23/h5-6,12-13H,2-4,7-11H2,1H3
InChIKeyQKIAHDCCCNHMGN-UHFFFAOYSA-N
MW389.39 g/mol
LogP4.43
Rot. Bonds6

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

pentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91731203) has the molecular formula C19H23F4NO3 and a molecular weight of 389.39 g/mol. Its IUPAC name is pentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namepentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91731203
Molecular FormulaC19H23F4NO3
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Namepentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCOC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C19H23F4NO3/c1-2-3-4-11-27-18(26)13-7-9-24(10-8-13)17(25)14-5-6-15(16(20)12-14)19(21,22)23/h5-6,12-13H,2-4,7-11H2,1H3
InChIKeyQKIAHDCCCNHMGN-UHFFFAOYSA-N
XLogP4.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.43
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 pentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of pentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91731203) is pentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for pentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for pentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCOC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of pentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is QKIAHDCCCNHMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4NO3/c1-2-3-4-11-27-18(26)13-7-9-24(10-8-13)17(25)14-5-6-15(16(20)12-14)19(21,22)23/h5-6,12-13H,2-4,7-11H2,1H3.
What are the key properties of pentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
pentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 389.39 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91731203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).