[3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate

C23H18F3NO3 — CID 16510899

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H18F3NO3/c1-27(18-10-3-2-4-11-18)21(28)19-12-5-6-13-20(19)22(29)30-15-16-8-7-9-17(14-16)23(24,25)26/h2-14H,15H2,1H3
InChIKeyFANLNSUKEYJINA-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.34
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate

[3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate (PubChem CID 16510899) has the molecular formula C23H18F3NO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
PubChem CID16510899
Molecular FormulaC23H18F3NO3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H18F3NO3/c1-27(18-10-3-2-4-11-18)21(28)19-12-5-6-13-20(19)22(29)30-15-16-8-7-9-17(14-16)23(24,25)26/h2-14H,15H2,1H3
InChIKeyFANLNSUKEYJINA-UHFFFAOYSA-N
XLogP5.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 7738777
(4-carbamoylphenyl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 26962039
[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3545378
[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate
CID 75496743
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 46543957
N-methyl-N-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 42961420
prop-2-enyl N-methyl-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamate
CID 141148449
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate
CID 61315831
[3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate
CID 166189729
heptyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 91720801

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate (CID 16510899) is [3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate is CN(C(=O)c1ccccc1C(=O)OCc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate?
The InChIKey is FANLNSUKEYJINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO3/c1-27(18-10-3-2-4-11-18)21(28)19-12-5-6-13-20(19)22(29)30-15-16-8-7-9-17(14-16)23(24,25)26/h2-14H,15H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate?
[3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate has a molecular weight of 413.40 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 16510899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).