dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C27H37F6NO3 — CID 91744033

IUPACdodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C27H37F6NO3/c1-2-3-4-5-6-7-8-9-10-11-18-37-25(36)20-14-16-34(17-15-20)24(35)22-19-21(26(28,29)30)12-13-23(22)27(31,32)33/h12-13,19-20H,2-11,14-18H2,1H3
InChIKeyMVABXKHSUTVDSU-UHFFFAOYSA-N
MW537.59 g/mol
LogP8.04
Rot. Bonds13

About dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate

dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91744033) has the molecular formula C27H37F6NO3 and a molecular weight of 537.59 g/mol. Its IUPAC name is dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namedodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91744033
Molecular FormulaC27H37F6NO3
Molecular Weight537.59 g/mol
Exact Mass537.27
IUPAC Namedodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C27H37F6NO3/c1-2-3-4-5-6-7-8-9-10-11-18-37-25(36)20-14-16-34(17-15-20)24(35)22-19-21(26(28,29)30)12-13-23(22)27(31,32)33/h12-13,19-20H,2-11,14-18H2,1H3
InChIKeyMVABXKHSUTVDSU-UHFFFAOYSA-N
XLogP8.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 58.04
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 dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91744033) is dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1.
What is the InChIKey of dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is MVABXKHSUTVDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F6NO3/c1-2-3-4-5-6-7-8-9-10-11-18-37-25(36)20-14-16-34(17-15-20)24(35)22-19-21(26(28,29)30)12-13-23(22)27(31,32)33/h12-13,19-20H,2-11,14-18H2,1H3.
What are the key properties of dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 537.59 g/mol, XLogP of 8.04, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91744033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).