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

C23H18F8N2O3 — CID 10301696

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2cc(F)ccc2F)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C23H18F8N2O3/c24-15-1-2-18(25)16(10-15)17-11-32-20(35)36-21(17)3-5-33(6-4-21)19(34)12-7-13(22(26,27)28)9-14(8-12)23(29,30)31/h1-2,7-10,17H,3-6,11H2,(H,32,35)
InChIKeyJPGGKPOPGYJXRS-UHFFFAOYSA-N
MW522.39 g/mol
LogP5.50
Rot. Bonds2

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

9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10301696) has the molecular formula C23H18F8N2O3 and a molecular weight of 522.39 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID10301696
Molecular FormulaC23H18F8N2O3
Molecular Weight522.39 g/mol
Exact Mass522.12
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2cc(F)ccc2F)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C23H18F8N2O3/c24-15-1-2-18(25)16(10-15)17-11-32-20(35)36-21(17)3-5-33(6-4-21)19(34)12-7-13(22(26,27)28)9-14(8-12)23(29,30)31/h1-2,7-10,17H,3-6,11H2,(H,32,35)
InChIKeyJPGGKPOPGYJXRS-UHFFFAOYSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide
CID 145704747
4-fluoro-N-({1-[3-(trifluoromethyl)benzoyl]-3-piperidinyl}methyl)benzamide
CID 24817728
[(2R,4S)-2-Benzyl-1-(3,5-bis-trifluoromethyl-benzoyl)-piperidin-4-yl]-carbamic acid 3-dimethylamino-propyl ester
CID 44288901
9-(3,5-Bis-trifluoromethyl-benzoyl)-5-(3,4-difluoro-phenyl)-1-oxa-3,9-diaza-spiro[5.5]undecan-2-one
CID 9914695
(5RS)-9-(3,5-bis-trifluoromethyl-benzoyl)-3-(1-methyl-piperidin-4-yl)-5-phenyl-1-oxa-3,9-diaza-spiro[5.5]undecan-2-one
CID 10121063
9-[3,5-Bis(trifluoromethyl)benzoyl]-3-[3-(3-hydroxypyrrolidin-1-yl)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10167873
9-[3,5-Bis(trifluoromethyl)benzoyl]-5-(3,4-dichlorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10280989
9-[3,5-Bis(trifluoromethyl)benzoyl]-5-phenyl-3-(3-pyrrolidin-1-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10304086
9-[3,5-Bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 18179609
1-Oxa-3,9-diazaspiro(5.5)undecan-2-one, 9-(3-(p-fluorobenzoyl)propyl)-5-phenyl-, hydrochloride
CID 108299
N-((1-(2-fluorobenzoyl)piperidin-4-yl)methyl)-3-(trifluoromethyl)benzamide
CID 49693306
9-[3,5-Bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10303456

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10301696) is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is O=C1NCC(c2cc(F)ccc2F)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-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is JPGGKPOPGYJXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F8N2O3/c24-15-1-2-18(25)16(10-15)17-11-32-20(35)36-21(17)3-5-33(6-4-21)19(34)12-7-13(22(26,27)28)9-14(8-12)23(29,30)31/h1-2,7-10,17H,3-6,11H2,(H,32,35).
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 522.39 g/mol, XLogP of 5.50, 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-(2,5-difluorophenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10301696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).