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

C18H18F3N3O3 — CID 4151922

IUPACmethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-12-7-6-10-14(22-12)23-17(16(26)27-2,18(19,20)21)24-15(25)11-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUAZYRIJNADNWNO-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.59
Rot. Bonds6

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

methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate (PubChem CID 4151922) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate
PubChem CID4151922
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Namemethyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1cccc(C)n1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-12-7-6-10-14(22-12)23-17(16(26)27-2,18(19,20)21)24-15(25)11-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUAZYRIJNADNWNO-UHFFFAOYSA-N
XLogP2.59
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate (CID 4151922) is methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate is COC(=O)C(NC(=O)Cc1ccccc1)(Nc1cccc(C)n1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate?
The InChIKey is UAZYRIJNADNWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-12-7-6-10-14(22-12)23-17(16(26)27-2,18(19,20)21)24-15(25)11-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate?
methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate has a molecular weight of 381.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 4151922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).