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

C30H43F6NO3 — CID 91744036

IUPACpentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C30H43F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-40-28(39)23-17-19-37(20-18-23)27(38)25-22-24(29(31,32)33)15-16-26(25)30(34,35)36/h15-16,22-23H,2-14,17-21H2,1H3
InChIKeyMSCRPPADBOMOOE-UHFFFAOYSA-N
MW579.67 g/mol
LogP9.21
Rot. Bonds16

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

pentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91744036) has the molecular formula C30H43F6NO3 and a molecular weight of 579.67 g/mol. Its IUPAC name is pentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namepentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91744036
Molecular FormulaC30H43F6NO3
Molecular Weight579.67 g/mol
Exact Mass579.31
IUPAC Namepentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C30H43F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-40-28(39)23-17-19-37(20-18-23)27(38)25-22-24(29(31,32)33)15-16-26(25)30(34,35)36/h15-16,22-23H,2-14,17-21H2,1H3
InChIKeyMSCRPPADBOMOOE-UHFFFAOYSA-N
XLogP9.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 59.21
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 pentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of pentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91744036) is pentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for pentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for pentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1.
What is the InChIKey of pentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is MSCRPPADBOMOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-40-28(39)23-17-19-37(20-18-23)27(38)25-22-24(29(31,32)33)15-16-26(25)30(34,35)36/h15-16,22-23H,2-14,17-21H2,1H3.
What are the key properties of pentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
pentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 579.67 g/mol, XLogP of 9.21, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91744036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).