6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one

C23H22F6N2O3 — CID 11712856

IUPAC6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCC(OCC1(c2ccccc2)CC2OC(=O)NC2CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N2O3/c1-13(14-7-16(22(24,25)26)9-17(8-14)23(27,28)29)33-12-21(15-5-3-2-4-6-15)10-19-18(11-30-21)31-20(32)34-19/h2-9,13,18-19,30H,10-12H2,1H3,(H,31,32)
InChIKeyJQTAIHUVERMTTC-UHFFFAOYSA-N
MW488.43 g/mol
LogP5.17
Rot. Bonds5

About 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one

6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one (PubChem CID 11712856) has the molecular formula C23H22F6N2O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
PubChem CID11712856
Molecular FormulaC23H22F6N2O3
Molecular Weight488.43 g/mol
Exact Mass488.15
IUPAC Name6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCC(OCC1(c2ccccc2)CC2OC(=O)NC2CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N2O3/c1-13(14-7-16(22(24,25)26)9-17(8-14)23(27,28)29)33-12-21(15-5-3-2-4-6-15)10-19-18(11-30-21)31-20(32)34-19/h2-9,13,18-19,30H,10-12H2,1H3,(H,31,32)
InChIKeyJQTAIHUVERMTTC-UHFFFAOYSA-N
XLogP5.17
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The IUPAC name of 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one (CID 11712856) is 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one.
What is the SMILES notation for 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The canonical SMILES for 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is CC(OCC1(c2ccccc2)CC2OC(=O)NC2CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The InChIKey is JQTAIHUVERMTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O3/c1-13(14-7-16(22(24,25)26)9-17(8-14)23(27,28)29)33-12-21(15-5-3-2-4-6-15)10-19-18(11-30-21)31-20(32)34-19/h2-9,13,18-19,30H,10-12H2,1H3,(H,31,32).
What are the key properties of 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one has a molecular weight of 488.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3,3a,4,5,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is sourced from PubChem (CID 11712856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).