methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate

C12H14F3N3O3 — CID 4594468

IUPACmethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate
SMILESCCC(=O)NC(Nc1ccccn1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-3-9(19)18-11(10(20)21-2,12(13,14)15)17-8-6-4-5-7-16-8/h4-7H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyATLNXJXOUSAOHD-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.45
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate

methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate (PubChem CID 4594468) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate
PubChem CID4594468
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Namemethyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate
SMILESCCC(=O)NC(Nc1ccccn1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-3-9(19)18-11(10(20)21-2,12(13,14)15)17-8-6-4-5-7-16-8/h4-7H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyATLNXJXOUSAOHD-UHFFFAOYSA-N
XLogP1.45
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.45
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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Related Compounds

2-Acetamidopyridine
CID 72929
N-(pyridin-2-yl)prop-2-enamide
CID 9920419
3-oxo-N-2-pyridylbutyramide
CID 74260
2-(Pivaloylamino)pyridine
CID 1051519
2-Acetylamino-3,3,3-trifluoro-2-(5-methyl-pyridin-2-ylamino)-propionic acid methyl ester
CID 609233
Methyl 2-acetamido-3,3,3-trifluoro-2-[(4-methylpyridin-2-yl)amino]propanoate
CID 3598834
2-cyano-N-(pyridin-2-yl)acetamide
CID 706187
Methyl 3-[(pyridin-2-yl)amino]propanoate
CID 818199
2-(Boc-amino)pyridine
CID 11206349
6-Methoxy-2-((3-(trifluoromethyl)pyridin-2-yl)amino)pyrimidin-4-ol
CID 57495160
Htpu (ssre-020)
CID 139596377
2-Acetylamino-2-(5-bromo-pyridin-2-ylamino)-3,3,3-trifluoro-propionic acid methyl ester
CID 540880

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate (CID 4594468) is methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate is CCC(=O)NC(Nc1ccccn1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate?
The InChIKey is ATLNXJXOUSAOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-3-9(19)18-11(10(20)21-2,12(13,14)15)17-8-6-4-5-7-16-8/h4-7H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate?
methyl 3,3,3-trifluoro-2-(propanoylamino)-2-(pyridin-2-ylamino)propanoate has a molecular weight of 305.26 g/mol, XLogP of 1.45, 5 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-(propanoylamino)-2-(pyridin-2-ylamino)propanoate is sourced from PubChem (CID 4594468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).