ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate

C23H19F3N2O4 — CID 170080856

IUPACethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)C(F)(F)F)nc3)cc2)cn1
InChIInChI=1S/C23H19F3N2O4/c1-3-31-21(29)19-10-8-17(12-27-19)15-4-6-16(7-5-15)18-9-11-20(28-13-18)22(30)32-14(2)23(24,25)26/h4-14H,3H2,1-2H3/t14-/m0/s1
InChIKeyUKLQTGNXWIZDEU-AWEZNQCLSA-N
MW444.41 g/mol
LogP5.09
Rot. Bonds6

About ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate

ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate (PubChem CID 170080856) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
PubChem CID170080856
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Nameethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)C(F)(F)F)nc3)cc2)cn1
InChIInChI=1S/C23H19F3N2O4/c1-3-31-21(29)19-10-8-17(12-27-19)15-4-6-16(7-5-15)18-9-11-20(28-13-18)22(30)32-14(2)23(24,25)26/h4-14H,3H2,1-2H3/t14-/m0/s1
InChIKeyUKLQTGNXWIZDEU-AWEZNQCLSA-N
XLogP5.09
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate (CID 170080856) is ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate is CCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)C(F)(F)F)nc3)cc2)cn1.
What is the InChIKey of ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
The InChIKey is UKLQTGNXWIZDEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-3-31-21(29)19-10-8-17(12-27-19)15-4-6-16(7-5-15)18-9-11-20(28-13-18)22(30)32-14(2)23(24,25)26/h4-14H,3H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate has a molecular weight of 444.41 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170080856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).