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

C24H22F6N2O3 — CID 18179611

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCc1ccccc1C1CNC(=O)OC12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C24H22F6N2O3/c1-14-4-2-3-5-18(14)19-13-31-21(34)35-22(19)6-8-32(9-7-22)20(33)15-10-16(23(25,26)27)12-17(11-15)24(28,29)30/h2-5,10-12,19H,6-9,13H2,1H3,(H,31,34)
InChIKeyUYMJYCYLLVHUNU-UHFFFAOYSA-N
MW500.44 g/mol
LogP5.53
Rot. Bonds2

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

9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 18179611) has the molecular formula C24H22F6N2O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID18179611
Molecular FormulaC24H22F6N2O3
Molecular Weight500.44 g/mol
Exact Mass500.15
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCc1ccccc1C1CNC(=O)OC12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C24H22F6N2O3/c1-14-4-2-3-5-18(14)19-13-31-21(34)35-22(19)6-8-32(9-7-22)20(33)15-10-16(23(25,26)27)12-17(11-15)24(28,29)30/h2-5,10-12,19H,6-9,13H2,1H3,(H,31,34)
InChIKeyUYMJYCYLLVHUNU-UHFFFAOYSA-N
XLogP5.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 55.53
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
[(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]-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
9-[3,5-Bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10303456
3-(dimethylamino)propyl N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 44213251
2-fluoro-N-((2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl)-5-(trifluoromethyl)benzamide
CID 164570167
(3R)-4,4-difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one
CID 139124988

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 18179611) is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is Cc1ccccc1C1CNC(=O)OC12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is UYMJYCYLLVHUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N2O3/c1-14-4-2-3-5-18(14)19-13-31-21(34)35-22(19)6-8-32(9-7-22)20(33)15-10-16(23(25,26)27)12-17(11-15)24(28,29)30/h2-5,10-12,19H,6-9,13H2,1H3,(H,31,34).
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 500.44 g/mol, XLogP of 5.53, 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-methylphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 18179611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).