1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one

C32H48F3NO — CID 10792067

IUPAC1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)cn(Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C32H48F3NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)31-26(2)24-36(27(31)3)25-28-20-22-29(23-21-28)32(33,34)35/h20-24H,4-19,25H2,1-3H3
InChIKeyCYRYZVZKZHBHCW-UHFFFAOYSA-N
MW519.74 g/mol
LogP10.62
Rot. Bonds19

About 1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one

1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one (PubChem CID 10792067) has the molecular formula C32H48F3NO and a molecular weight of 519.74 g/mol. Its IUPAC name is 1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one.

Molecular Properties

Compound Name1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one
PubChem CID10792067
Molecular FormulaC32H48F3NO
Molecular Weight519.74 g/mol
Exact Mass519.37
IUPAC Name1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)cn(Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C32H48F3NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)31-26(2)24-36(27(31)3)25-28-20-22-29(23-21-28)32(33,34)35/h20-24H,4-19,25H2,1-3H3
InChIKeyCYRYZVZKZHBHCW-UHFFFAOYSA-N
XLogP10.62
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.74
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate
CID 18362040
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one
CID 57328201
3-(furan-2-yl)-4-methyl-N-pentyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 66882605
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
N-methyl-1-[4-(trifluoromethyl)phenyl]heptan-1-imine
CID 155275361
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
1,4-dimethyl-3-octanoylpyridin-2-one
CID 150407905

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one?
The IUPAC name of 1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one (CID 10792067) is 1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one.
What is the SMILES notation for 1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one?
The canonical SMILES for 1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1c(C)cn(Cc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one?
The InChIKey is CYRYZVZKZHBHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F3NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)31-26(2)24-36(27(31)3)25-28-20-22-29(23-21-28)32(33,34)35/h20-24H,4-19,25H2,1-3H3.
What are the key properties of 1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one?
1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one has a molecular weight of 519.74 g/mol, XLogP of 10.62, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one is sourced from PubChem (CID 10792067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).