3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C18H20F3N2O3P — CID 12669147

IUPAC3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCP(C)(=O)CCCOC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N2O3P/c1-27(2,25)11-5-10-26-17(24)15-8-4-9-22-16(15)23-14-7-3-6-13(12-14)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,22,23)
InChIKeyQKAMVQPFBSUSMM-UHFFFAOYSA-N
MW400.34 g/mol
LogP5.01
Rot. Bonds7

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

3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 12669147) has the molecular formula C18H20F3N2O3P and a molecular weight of 400.34 g/mol. Its IUPAC name is 3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID12669147
Molecular FormulaC18H20F3N2O3P
Molecular Weight400.34 g/mol
Exact Mass400.12
IUPAC Name3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCP(C)(=O)CCCOC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N2O3P/c1-27(2,25)11-5-10-26-17(24)15-8-4-9-22-16(15)23-14-7-3-6-13(12-14)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,22,23)
InChIKeyQKAMVQPFBSUSMM-UHFFFAOYSA-N
XLogP5.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12673423
[2-(ethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2365493
[2-(tert-butylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2363934
2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone
CID 89290625
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342660
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342628
[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-(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
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342491
(1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 18283606

Frequently Asked Questions

What is the IUPAC name of 3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of 3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 12669147) is 3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for 3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for 3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is CP(C)(=O)CCCOC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is QKAMVQPFBSUSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N2O3P/c1-27(2,25)11-5-10-26-17(24)15-8-4-9-22-16(15)23-14-7-3-6-13(12-14)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,22,23).
What are the key properties of 3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 400.34 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 12669147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).