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

C17H15ClF3N3O3 — CID 5146392

IUPACmethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ncccc1C)C(F)(F)F
InChIInChI=1S/C17H15ClF3N3O3/c1-10-5-4-8-22-13(10)23-16(15(26)27-2,17(19,20)21)24-14(25)11-6-3-7-12(18)9-11/h3-9H,1-2H3,(H,22,23)(H,24,25)
InChIKeyGAPNGCFKIBYSMY-UHFFFAOYSA-N
MW401.77 g/mol
LogP3.32
Rot. Bonds5

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

methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate (PubChem CID 5146392) has the molecular formula C17H15ClF3N3O3 and a molecular weight of 401.77 g/mol. Its IUPAC name is methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate
PubChem CID5146392
Molecular FormulaC17H15ClF3N3O3
Molecular Weight401.77 g/mol
Exact Mass401.08
IUPAC Namemethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ncccc1C)C(F)(F)F
InChIInChI=1S/C17H15ClF3N3O3/c1-10-5-4-8-22-13(10)23-16(15(26)27-2,17(19,20)21)24-14(25)11-6-3-7-12(18)9-11/h3-9H,1-2H3,(H,22,23)(H,24,25)
InChIKeyGAPNGCFKIBYSMY-UHFFFAOYSA-N
XLogP3.32
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 53.32
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 methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-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

Related Compounds

methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 3337235
ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 7125083
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
methyl (2R)-3,3,3-trifluoro-2-methoxy-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 7045261
ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 29093375
methyl 2-acetamido-2-[(3,5-dichloro-2-pyridinyl)amino]-3,3,3-trifluoropropanoate
CID 540804
3-chloro-N-[3-[(2-methylphenyl)methoxy]-2-pyridinyl]benzamide
CID 84558608
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
3-chloro-N-(3-chlorobenzoyl)-N-(3-methyl-2-pyridinyl)benzamide
CID 1371682
methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate
CID 5238902
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 629469
methyl 2-(4-chloro-2-pyridinyl)-2,3,3,3-tetrafluoropropanoate
CID 24828891

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate (CID 5146392) is methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate is COC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ncccc1C)C(F)(F)F.
What is the InChIKey of methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is GAPNGCFKIBYSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3/c1-10-5-4-8-22-13(10)23-16(15(26)27-2,17(19,20)21)24-14(25)11-6-3-7-12(18)9-11/h3-9H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate?
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 401.77 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 5146392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).