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

C28H31F6N3O3 — CID 10303456

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCN(C)CCCN1CC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C28H31F6N3O3/c1-35(2)11-6-12-37-18-23(19-7-4-3-5-8-19)26(40-25(37)39)9-13-36(14-10-26)24(38)20-15-21(27(29,30)31)17-22(16-20)28(32,33)34/h3-5,7-8,15-17,23H,6,9-14,18H2,1-2H3
InChIKeyVZVZRJJAFJWYSU-UHFFFAOYSA-N
MW571.56 g/mol
LogP5.89
Rot. Bonds6

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

9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10303456) has the molecular formula C28H31F6N3O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID10303456
Molecular FormulaC28H31F6N3O3
Molecular Weight571.56 g/mol
Exact Mass571.23
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCN(C)CCCN1CC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C28H31F6N3O3/c1-35(2)11-6-12-37-18-23(19-7-4-3-5-8-19)26(40-25(37)39)9-13-36(14-10-26)24(38)20-15-21(27(29,30)31)17-22(16-20)28(32,33)34/h3-5,7-8,15-17,23H,6,9-14,18H2,1-2H3
InChIKeyVZVZRJJAFJWYSU-UHFFFAOYSA-N
XLogP5.89
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
5-Butyl-3-(cyclohexylmethyl)-9-(1-(2,6-dimethylbenzoyl)piperidin-4-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 11433740
4-[(4-Fluorophenyl)methyl]-9-(3-methylbenzoyl)-1-oxa-9-azaspiro[5.5]undecane
CID 124053246
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone
CID 57402249
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
[3,5-Bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 10186185
(-)-(3,5-Bis-trifluoromethyl-phenyl)-[4-(4-methyl-piperazin-1-yl)-3-p-tolyl-piperidin-1-yl]-methanone
CID 10207856
[3,5-Bis(trifluoromethyl)phenyl]-[4-(4-methylpiperazin-1-yl)-3-phenylpiperidin-1-yl]methanone
CID 10278594
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

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10303456) is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CN(C)CCCN1CC(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)OC1=O.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is VZVZRJJAFJWYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N3O3/c1-35(2)11-6-12-37-18-23(19-7-4-3-5-8-19)26(40-25(37)39)9-13-36(14-10-26)24(38)20-15-21(27(29,30)31)17-22(16-20)28(32,33)34/h3-5,7-8,15-17,23H,6,9-14,18H2,1-2H3.
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 571.56 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10303456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).