[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C19H16ClF3N4O5 — CID 3647272

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3N4O5/c20-13-8-12(19(21,22)23)9-24-17(13)25-16(28)10-32-18(29)11-3-4-14(15(7-11)27(30)31)26-5-1-2-6-26/h3-4,7-9H,1-2,5-6,10H2,(H,24,25,28)
InChIKeyRNLUZCHIVQQKBO-UHFFFAOYSA-N
MW472.81 g/mol
LogP4.06
Rot. Bonds6

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 3647272) has the molecular formula C19H16ClF3N4O5 and a molecular weight of 472.81 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID3647272
Molecular FormulaC19H16ClF3N4O5
Molecular Weight472.81 g/mol
Exact Mass472.08
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H16ClF3N4O5/c20-13-8-12(19(21,22)23)9-24-17(13)25-16(28)10-32-18(29)11-3-4-14(15(7-11)27(30)31)26-5-1-2-6-26/h3-4,7-9H,1-2,5-6,10H2,(H,24,25,28)
InChIKeyRNLUZCHIVQQKBO-UHFFFAOYSA-N
XLogP4.06
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.81
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 3647272) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is RNLUZCHIVQQKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O5/c20-13-8-12(19(21,22)23)9-24-17(13)25-16(28)10-32-18(29)11-3-4-14(15(7-11)27(30)31)26-5-1-2-6-26/h3-4,7-9H,1-2,5-6,10H2,(H,24,25,28).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 472.81 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 3647272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).