[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate

C18H16ClF3N2O4 — CID 55484582

IUPAC[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCC(OC(=O)c1ccc(COCC(F)(F)F)cc1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C18H16ClF3N2O4/c1-11(16(25)24-14-3-2-8-23-15(14)19)28-17(26)13-6-4-12(5-7-13)9-27-10-18(20,21)22/h2-8,11H,9-10H2,1H3,(H,24,25)
InChIKeyUNPYLGPDHWVWKW-UHFFFAOYSA-N
MW416.78 g/mol
LogP4.00
Rot. Bonds7

About [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 55484582) has the molecular formula C18H16ClF3N2O4 and a molecular weight of 416.78 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
PubChem CID55484582
Molecular FormulaC18H16ClF3N2O4
Molecular Weight416.78 g/mol
Exact Mass416.08
IUPAC Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCC(OC(=O)c1ccc(COCC(F)(F)F)cc1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C18H16ClF3N2O4/c1-11(16(25)24-14-3-2-8-23-15(14)19)28-17(26)13-6-4-12(5-7-13)9-27-10-18(20,21)22/h2-8,11H,9-10H2,1H3,(H,24,25)
InChIKeyUNPYLGPDHWVWKW-UHFFFAOYSA-N
XLogP4.00
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate with MolForge

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Related Compounds

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382785
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18208255
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55484674
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998635
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953179
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310072
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061408
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24519030
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382770
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740378
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55541420
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55539994

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate (CID 55484582) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate is CC(OC(=O)c1ccc(COCC(F)(F)F)cc1)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is UNPYLGPDHWVWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4/c1-11(16(25)24-14-3-2-8-23-15(14)19)28-17(26)13-6-4-12(5-7-13)9-27-10-18(20,21)22/h2-8,11H,9-10H2,1H3,(H,24,25).
What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 416.78 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 55484582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).