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

C25H24F6N2O4 — CID 10230190

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(c2ccccc2)CN1CCO
InChIInChI=1S/C25H24F6N2O4/c26-24(27,28)18-12-17(13-19(14-18)25(29,30)31)21(35)32-8-6-23(7-9-32)20(16-4-2-1-3-5-16)15-33(10-11-34)22(36)37-23/h1-5,12-14,20,34H,6-11,15H2
InChIKeyUZUMYZSWGLGNIQ-UHFFFAOYSA-N
MW530.47 g/mol
LogP4.93
Rot. Bonds4

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

9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10230190) has the molecular formula C25H24F6N2O4 and a molecular weight of 530.47 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID10230190
Molecular FormulaC25H24F6N2O4
Molecular Weight530.47 g/mol
Exact Mass530.16
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(c2ccccc2)CN1CCO
InChIInChI=1S/C25H24F6N2O4/c26-24(27,28)18-12-17(13-19(14-18)25(29,30)31)21(35)32-8-6-23(7-9-32)20(16-4-2-1-3-5-16)15-33(10-11-34)22(36)37-23/h1-5,12-14,20,34H,6-11,15H2
InChIKeyUZUMYZSWGLGNIQ-UHFFFAOYSA-N
XLogP4.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10230190) is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is O=C1OC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(c2ccccc2)CN1CCO.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is UZUMYZSWGLGNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N2O4/c26-24(27,28)18-12-17(13-19(14-18)25(29,30)31)21(35)32-8-6-23(7-9-32)20(16-4-2-1-3-5-16)15-33(10-11-34)22(36)37-23/h1-5,12-14,20,34H,6-11,15H2.
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 530.47 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10230190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).