N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide

C35H46F3NO — CID 57238819

IUPACN-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide
SMILESCCCCCC=CCC=CCC=CCCC(CC(=O)N(C)CCC)(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H46F3NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-27-34(30-21-18-17-19-22-30,29-33(40)39(3)28-5-2)31-23-25-32(26-24-31)35(36,37)38/h9-10,12-13,15-19,21-26H,4-8,11,14,20,27-29H2,1-3H3
InChIKeyQSBPUGYWWAQIJK-UHFFFAOYSA-N
MW553.75 g/mol
LogP10.06
Rot. Bonds17

About N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide

N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide (PubChem CID 57238819) has the molecular formula C35H46F3NO and a molecular weight of 553.75 g/mol. Its IUPAC name is N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide.

Molecular Properties

Compound NameN-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide
PubChem CID57238819
Molecular FormulaC35H46F3NO
Molecular Weight553.75 g/mol
Exact Mass553.35
IUPAC NameN-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide
SMILESCCCCCC=CCC=CCC=CCCC(CC(=O)N(C)CCC)(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H46F3NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-27-34(30-21-18-17-19-22-30,29-33(40)39(3)28-5-2)31-23-25-32(26-24-31)35(36,37)38/h9-10,12-13,15-19,21-26H,4-8,11,14,20,27-29H2,1-3H3
InChIKeyQSBPUGYWWAQIJK-UHFFFAOYSA-N
XLogP10.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide?
The IUPAC name of N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide (CID 57238819) is N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide.
What is the SMILES notation for N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide?
The canonical SMILES for N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide is CCCCCC=CCC=CCC=CCCC(CC(=O)N(C)CCC)(c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide?
The InChIKey is QSBPUGYWWAQIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F3NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-27-34(30-21-18-17-19-22-30,29-33(40)39(3)28-5-2)31-23-25-32(26-24-31)35(36,37)38/h9-10,12-13,15-19,21-26H,4-8,11,14,20,27-29H2,1-3H3.
What are the key properties of N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide?
N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide has a molecular weight of 553.75 g/mol, XLogP of 10.06, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide is sourced from PubChem (CID 57238819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).