2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C19H19F3N2O4 — CID 12673423

IUPAC2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4/c1-18(2,3)17(26)28-11-27-16(25)14-8-5-9-23-15(14)24-13-7-4-6-12(10-13)19(20,21)22/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyYABLBSRFTSUYTN-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.55
Rot. Bonds5

About 2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 12673423) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID12673423
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4/c1-18(2,3)17(26)28-11-27-16(25)14-8-5-9-23-15(14)24-13-7-4-6-12(10-13)19(20,21)22/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyYABLBSRFTSUYTN-UHFFFAOYSA-N
XLogP4.55
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2363934
[2-(ethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2365493
3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12669147
[2-(4-acetylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373171
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373172
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342660
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342491
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342628
2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone
CID 89290625
[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3492575
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3413585
(1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 18283606

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 12673423) is 2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is CC(C)(C)C(=O)OCOC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is YABLBSRFTSUYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-18(2,3)17(26)28-11-27-16(25)14-8-5-9-23-15(14)24-13-7-4-6-12(10-13)19(20,21)22/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 396.37 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 12673423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).