hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate

C30H45F6NO3 — CID 91743220

IUPAChexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H45F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-40-28(39)18-16-17-27(38)37-23-24-20-25(29(31,32)33)22-26(21-24)30(34,35)36/h20-22H,2-19,23H2,1H3,(H,37,38)
InChIKeyYBVRBHPRQHDVOU-UHFFFAOYSA-N
MW581.68 g/mol
LogP9.54
Rot. Bonds21

About hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate

hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91743220) has the molecular formula C30H45F6NO3 and a molecular weight of 581.68 g/mol. Its IUPAC name is hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Namehexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91743220
Molecular FormulaC30H45F6NO3
Molecular Weight581.68 g/mol
Exact Mass581.33
IUPAC Namehexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H45F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-40-28(39)18-16-17-27(38)37-23-24-20-25(29(31,32)33)22-26(21-24)30(34,35)36/h20-22H,2-19,23H2,1H3,(H,37,38)
InChIKeyYBVRBHPRQHDVOU-UHFFFAOYSA-N
XLogP9.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 59.54
H-Bond Donors ≤ 51
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 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91743220) is hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CCCCCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is YBVRBHPRQHDVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-40-28(39)18-16-17-27(38)37-23-24-20-25(29(31,32)33)22-26(21-24)30(34,35)36/h20-22H,2-19,23H2,1H3,(H,37,38).
What are the key properties of hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 581.68 g/mol, XLogP of 9.54, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91743220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).