[3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate

C23H17F3N2O5 — CID 20636730

IUPAC[3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate
SMILESCC(=O)Oc1c(C)ccnc1C(=O)Nc1ccc(C(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H17F3N2O5/c1-13-10-11-27-19(20(13)32-14(2)29)21(30)28-17-8-6-15(7-9-17)22(31)33-18-5-3-4-16(12-18)23(24,25)26/h3-12H,1-2H3,(H,28,30)
InChIKeyXRVMKKVQLJYFMG-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.81
Rot. Bonds5

About [3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate

[3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate (PubChem CID 20636730) has the molecular formula C23H17F3N2O5 and a molecular weight of 458.39 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate
PubChem CID20636730
Molecular FormulaC23H17F3N2O5
Molecular Weight458.39 g/mol
Exact Mass458.11
IUPAC Name[3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate
SMILESCC(=O)Oc1c(C)ccnc1C(=O)Nc1ccc(C(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H17F3N2O5/c1-13-10-11-27-19(20(13)32-14(2)29)21(30)28-17-8-6-15(7-9-17)22(31)33-18-5-3-4-16(12-18)23(24,25)26/h3-12H,1-2H3,(H,28,30)
InChIKeyXRVMKKVQLJYFMG-UHFFFAOYSA-N
XLogP4.81
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]-3-pyridinyl] acetate
CID 20636750
4-[2-(2,6-dimethylphenoxy)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887249
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192
[2-methoxy-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 17362444
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
3-ethoxy-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639289
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
(3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate
CID 761866
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate (CID 20636730) is [3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate is CC(=O)Oc1c(C)ccnc1C(=O)Nc1ccc(C(=O)Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate?
The InChIKey is XRVMKKVQLJYFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O5/c1-13-10-11-27-19(20(13)32-14(2)29)21(30)28-17-8-6-15(7-9-17)22(31)33-18-5-3-4-16(12-18)23(24,25)26/h3-12H,1-2H3,(H,28,30).
What are the key properties of [3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate?
[3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate has a molecular weight of 458.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 4-[(3-acetyloxy-4-methylpyridine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 20636730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).