ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate

C16H22F3N3O3 — CID 659845

IUPACethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate
SMILESCCCCC(=O)NC(Nc1ccc(C)cn1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-4-6-7-13(23)22-15(16(17,18)19,14(24)25-5-2)21-12-9-8-11(3)10-20-12/h8-10H,4-7H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyMFJNKMMXXROLSD-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.93
Rot. Bonds8

About ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate

ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate (PubChem CID 659845) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate
PubChem CID659845
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Nameethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate
SMILESCCCCC(=O)NC(Nc1ccc(C)cn1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c1-4-6-7-13(23)22-15(16(17,18)19,14(24)25-5-2)21-12-9-8-11(3)10-20-12/h8-10H,4-7H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyMFJNKMMXXROLSD-UHFFFAOYSA-N
XLogP2.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.93
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 ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate (CID 659845) is ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate is CCCCC(=O)NC(Nc1ccc(C)cn1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate?
The InChIKey is MFJNKMMXXROLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-4-6-7-13(23)22-15(16(17,18)19,14(24)25-5-2)21-12-9-8-11(3)10-20-12/h8-10H,4-7H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate?
ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate has a molecular weight of 361.36 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-(pentanoylamino)propanoate is sourced from PubChem (CID 659845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).