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

C29H43F6NO3 — CID 91743221

IUPACpentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H43F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-39-27(38)17-15-16-26(37)36-22-23-19-24(28(30,31)32)21-25(20-23)29(33,34)35/h19-21H,2-18,22H2,1H3,(H,36,37)
InChIKeyCPTQNBHCAQTPIC-UHFFFAOYSA-N
MW567.66 g/mol
LogP9.15
Rot. Bonds20

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

pentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (PubChem CID 91743221) has the molecular formula C29H43F6NO3 and a molecular weight of 567.66 g/mol. Its IUPAC name is pentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Namepentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
PubChem CID91743221
Molecular FormulaC29H43F6NO3
Molecular Weight567.66 g/mol
Exact Mass567.31
IUPAC Namepentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H43F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-39-27(38)17-15-16-26(37)36-22-23-19-24(28(30,31)32)21-25(20-23)29(33,34)35/h19-21H,2-18,22H2,1H3,(H,36,37)
InChIKeyCPTQNBHCAQTPIC-UHFFFAOYSA-N
XLogP9.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 59.15
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 pentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The IUPAC name of pentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate (CID 91743221) is pentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate.
What is the SMILES notation for pentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The canonical SMILES for pentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is CCCCCCCCCCCCCCCOC(=O)CCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of pentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
The InChIKey is CPTQNBHCAQTPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-39-27(38)17-15-16-26(37)36-22-23-19-24(28(30,31)32)21-25(20-23)29(33,34)35/h19-21H,2-18,22H2,1H3,(H,36,37).
What are the key properties of pentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate?
pentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate has a molecular weight of 567.66 g/mol, XLogP of 9.15, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 91743221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).