ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate

C18H17ClF3N3O3 — CID 2817895

IUPACethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C18H17ClF3N3O3/c1-3-28-16(27)17(18(20,21)22,24-14-10-6-7-11(2)23-14)25-15(26)12-8-4-5-9-13(12)19/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeySZBPFXMHCNMDKJ-UHFFFAOYSA-N
MW415.80 g/mol
LogP3.71
Rot. Bonds6

About ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate

ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate (PubChem CID 2817895) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate
PubChem CID2817895
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Nameethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C18H17ClF3N3O3/c1-3-28-16(27)17(18(20,21)22,24-14-10-6-7-11(2)23-14)25-15(26)12-8-4-5-9-13(12)19/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeySZBPFXMHCNMDKJ-UHFFFAOYSA-N
XLogP3.71
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate 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 ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate (CID 2817895) is ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate is CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1cccc(C)n1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is SZBPFXMHCNMDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c1-3-28-16(27)17(18(20,21)22,24-14-10-6-7-11(2)23-14)25-15(26)12-8-4-5-9-13(12)19/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate?
ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 415.80 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 2817895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).