2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one

C23H21F6NO3 — CID 10217344

IUPAC2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESC[C@@H](OCC1(c2ccccc2)CC2(COC(=O)N2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO3/c1-14(15-7-17(22(24,25)26)9-18(8-15)23(27,28)29)32-12-20(16-5-3-2-4-6-16)10-21(11-20)13-33-19(31)30-21/h2-9,14H,10-13H2,1H3,(H,30,31)/t14-,20?,21?/m1/s1
InChIKeyQKGHZGQQHHFNEF-OZJRSANCSA-N
MW473.41 g/mol
LogP6.01
Rot. Bonds5

About 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one

2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 10217344) has the molecular formula C23H21F6NO3 and a molecular weight of 473.41 g/mol. Its IUPAC name is 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID10217344
Molecular FormulaC23H21F6NO3
Molecular Weight473.41 g/mol
Exact Mass473.14
IUPAC Name2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESC[C@@H](OCC1(c2ccccc2)CC2(COC(=O)N2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO3/c1-14(15-7-17(22(24,25)26)9-18(8-15)23(27,28)29)32-12-20(16-5-3-2-4-6-16)10-21(11-20)13-33-19(31)30-21/h2-9,14H,10-13H2,1H3,(H,30,31)/t14-,20?,21?/m1/s1
InChIKeyQKGHZGQQHHFNEF-OZJRSANCSA-N
XLogP6.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one (CID 10217344) is 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one is C[C@@H](OCC1(c2ccccc2)CC2(COC(=O)N2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is QKGHZGQQHHFNEF-OZJRSANCSA-N. The full InChI is InChI=1S/C23H21F6NO3/c1-14(15-7-17(22(24,25)26)9-18(8-15)23(27,28)29)32-12-20(16-5-3-2-4-6-16)10-21(11-20)13-33-19(31)30-21/h2-9,14H,10-13H2,1H3,(H,30,31)/t14-,20?,21?/m1/s1.
What are the key properties of 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 473.41 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 10217344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).