9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C23H20F6N2O3 — CID 10163188

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C23H20F6N2O3/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)19(32)31-8-6-21(7-9-31)18(13-30-20(33)34-21)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,30,33)
InChIKeyVEZFZDPMCIZCLQ-UHFFFAOYSA-N
MW486.41 g/mol
LogP5.22
Rot. Bonds2

About 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10163188) has the molecular formula C23H20F6N2O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID10163188
Molecular FormulaC23H20F6N2O3
Molecular Weight486.41 g/mol
Exact Mass486.14
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C23H20F6N2O3/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)19(32)31-8-6-21(7-9-31)18(13-30-20(33)34-21)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,30,33)
InChIKeyVEZFZDPMCIZCLQ-UHFFFAOYSA-N
XLogP5.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10163188) is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is O=C1NCC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is VEZFZDPMCIZCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O3/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)19(32)31-8-6-21(7-9-31)18(13-30-20(33)34-21)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,30,33).
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 486.41 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10163188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).