ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate

C16H17F3N2O4 — CID 58170977

IUPACethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccnc(OC)c2)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C16H17F3N2O4/c1-3-25-14(22)12-9-21(15(23)16(17,18)19)7-5-11(12)10-4-6-20-13(8-10)24-2/h4,6,8H,3,5,7,9H2,1-2H3
InChIKeyHZZIOOLYFVPNPB-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.20
Rot. Bonds4

About ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 58170977) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID58170977
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Nameethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccnc(OC)c2)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C16H17F3N2O4/c1-3-25-14(22)12-9-21(15(23)16(17,18)19)7-5-11(12)10-4-6-20-13(8-10)24-2/h4,6,8H,3,5,7,9H2,1-2H3
InChIKeyHZZIOOLYFVPNPB-UHFFFAOYSA-N
XLogP2.20
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 58170977) is ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2ccnc(OC)c2)CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is HZZIOOLYFVPNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-3-25-14(22)12-9-21(15(23)16(17,18)19)7-5-11(12)10-4-6-20-13(8-10)24-2/h4,6,8H,3,5,7,9H2,1-2H3.
What are the key properties of ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 358.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 58170977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).