(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one

C30H35F3N2O4 — CID 133068135

IUPAC(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1
InChIInChI=1S/C30H35F3N2O4/c31-30(32,33)23-8-5-7-22(19-23)27(36)34-16-13-29(14-17-34)12-3-4-18-38-20-24-9-6-15-35(24)28(37)25-10-1-2-11-26(25)39-21-29/h1-2,5,7-8,10-11,19,24H,3-4,6,9,12-18,20-21H2/t24-/m0/s1
InChIKeyMCLZLXPUFNOCFP-DEOSSOPVSA-N
MW544.61 g/mol
LogP5.81
Rot. Bonds1

About (7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one

(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one (PubChem CID 133068135) has the molecular formula C30H35F3N2O4 and a molecular weight of 544.61 g/mol. Its IUPAC name is (7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one.

Molecular Properties

Compound Name(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
PubChem CID133068135
Molecular FormulaC30H35F3N2O4
Molecular Weight544.61 g/mol
Exact Mass544.25
IUPAC Name(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1
InChIInChI=1S/C30H35F3N2O4/c31-30(32,33)23-8-5-7-22(19-23)27(36)34-16-13-29(14-17-34)12-3-4-18-38-20-24-9-6-15-35(24)28(37)25-10-1-2-11-26(25)39-21-29/h1-2,5,7-8,10-11,19,24H,3-4,6,9,12-18,20-21H2/t24-/m0/s1
InChIKeyMCLZLXPUFNOCFP-DEOSSOPVSA-N
XLogP5.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one with MolForge

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Related Compounds

(7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 110067765
(7S)-1'-[3-(3-fluorophenoxy)propanoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133071467
N-[2-oxo-2-[(7S)-2-oxospiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-1'-yl]ethyl]methanesulfonamide
CID 133071434
(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133066320
(7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133067988
12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073170
(7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133071189
1'-[3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260579
12-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073167
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
12-methyl-1'-(2-methylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073180
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 125021815

Frequently Asked Questions

What is the IUPAC name of (7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The IUPAC name of (7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one (CID 133068135) is (7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one.
What is the SMILES notation for (7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The canonical SMILES for (7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one is O=C(c1cccc(C(F)(F)F)c1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1.
What is the InChIKey of (7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The InChIKey is MCLZLXPUFNOCFP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H35F3N2O4/c31-30(32,33)23-8-5-7-22(19-23)27(36)34-16-13-29(14-17-34)12-3-4-18-38-20-24-9-6-15-35(24)28(37)25-10-1-2-11-26(25)39-21-29/h1-2,5,7-8,10-11,19,24H,3-4,6,9,12-18,20-21H2/t24-/m0/s1.
What are the key properties of (7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one has a molecular weight of 544.61 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one is sourced from PubChem (CID 133068135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).