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

C31H45F6NO3 — CID 91744037

IUPAChexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C31H45F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-41-29(40)24-18-20-38(21-19-24)28(39)26-23-25(30(32,33)34)16-17-27(26)31(35,36)37/h16-17,23-24H,2-15,18-22H2,1H3
InChIKeyDCDBZYVXFZKVNQ-UHFFFAOYSA-N
MW593.69 g/mol
LogP9.60
Rot. Bonds17

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

hexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91744037) has the molecular formula C31H45F6NO3 and a molecular weight of 593.69 g/mol. Its IUPAC name is hexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namehexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91744037
Molecular FormulaC31H45F6NO3
Molecular Weight593.69 g/mol
Exact Mass593.33
IUPAC Namehexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C31H45F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-41-29(40)24-18-20-38(21-19-24)28(39)26-23-25(30(32,33)34)16-17-27(26)31(35,36)37/h16-17,23-24H,2-15,18-22H2,1H3
InChIKeyDCDBZYVXFZKVNQ-UHFFFAOYSA-N
XLogP9.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 59.60
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 hexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of hexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91744037) is hexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for hexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for hexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1.
What is the InChIKey of hexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is DCDBZYVXFZKVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-41-29(40)24-18-20-38(21-19-24)28(39)26-23-25(30(32,33)34)16-17-27(26)31(35,36)37/h16-17,23-24H,2-15,18-22H2,1H3.
What are the key properties of hexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
hexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 593.69 g/mol, XLogP of 9.60, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 1-[2,5-bis(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91744037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).