propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate

C14H16F3N3O2 — CID 133367282

IUPACpropan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate
SMILESCC(C)OC(=O)C(C)N(C)c1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C14H16F3N3O2/c1-8(2)22-13(21)9(3)20(4)12-10(7-18)5-6-11(19-12)14(15,16)17/h5-6,8-9H,1-4H3
InChIKeyKMHZHSCEGVCJDY-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.75
Rot. Bonds4

About propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate

propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate (PubChem CID 133367282) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate
PubChem CID133367282
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Namepropan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate
SMILESCC(C)OC(=O)C(C)N(C)c1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C14H16F3N3O2/c1-8(2)22-13(21)9(3)20(4)12-10(7-18)5-6-11(19-12)14(15,16)17/h5-6,8-9H,1-4H3
InChIKeyKMHZHSCEGVCJDY-UHFFFAOYSA-N
XLogP2.75
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate?
The IUPAC name of propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate (CID 133367282) is propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate?
The canonical SMILES for propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate is CC(C)OC(=O)C(C)N(C)c1nc(C(F)(F)F)ccc1C#N.
What is the InChIKey of propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate?
The InChIKey is KMHZHSCEGVCJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-8(2)22-13(21)9(3)20(4)12-10(7-18)5-6-11(19-12)14(15,16)17/h5-6,8-9H,1-4H3.
What are the key properties of propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate?
propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate has a molecular weight of 315.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate is sourced from PubChem (CID 133367282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).