butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate

C26H27F6NO4 — CID 19960179

IUPACbutyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C26H27F6NO4/c1-2-3-13-36-23(35)33-11-9-24(10-12-33,19-7-5-4-6-8-19)17-37-22(34)18-14-20(25(27,28)29)16-21(15-18)26(30,31)32/h4-8,14-16H,2-3,9-13,17H2,1H3
InChIKeyIMHAZIMXIMYPJN-UHFFFAOYSA-N
MW531.49 g/mol
LogP6.85
Rot. Bonds7

About butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate

butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 19960179) has the molecular formula C26H27F6NO4 and a molecular weight of 531.49 g/mol. Its IUPAC name is butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID19960179
Molecular FormulaC26H27F6NO4
Molecular Weight531.49 g/mol
Exact Mass531.18
IUPAC Namebutyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C26H27F6NO4/c1-2-3-13-36-23(35)33-11-9-24(10-12-33,19-7-5-4-6-8-19)17-37-22(34)18-14-20(25(27,28)29)16-21(15-18)26(30,31)32/h4-8,14-16H,2-3,9-13,17H2,1H3
InChIKeyIMHAZIMXIMYPJN-UHFFFAOYSA-N
XLogP6.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate (CID 19960179) is butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate is CCCCOC(=O)N1CCC(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is IMHAZIMXIMYPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6NO4/c1-2-3-13-36-23(35)33-11-9-24(10-12-33,19-7-5-4-6-8-19)17-37-22(34)18-14-20(25(27,28)29)16-21(15-18)26(30,31)32/h4-8,14-16H,2-3,9-13,17H2,1H3.
What are the key properties of butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate?
butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 19960179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).