ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate

C20H19F3N2O3 — CID 133471190

IUPACethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C20H19F3N2O3/c1-2-28-20(27)14-4-3-7-24-19(14)25-8-5-12(6-9-25)18(26)17-15(22)10-13(21)11-16(17)23/h3-4,7,10-12H,2,5-6,8-9H2,1H3
InChIKeyMZBFMQJAWINFFH-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate

ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 133471190) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID133471190
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Nameethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C20H19F3N2O3/c1-2-28-20(27)14-4-3-7-24-19(14)25-8-5-12(6-9-25)18(26)17-15(22)10-13(21)11-16(17)23/h3-4,7,10-12H,2,5-6,8-9H2,1H3
InChIKeyMZBFMQJAWINFFH-UHFFFAOYSA-N
XLogP3.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate (CID 133471190) is ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1.
What is the InChIKey of ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is MZBFMQJAWINFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-2-28-20(27)14-4-3-7-24-19(14)25-8-5-12(6-9-25)18(26)17-15(22)10-13(21)11-16(17)23/h3-4,7,10-12H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate?
ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 392.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133471190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).