[4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone

C25H23F3N2O3 — CID 54670560

IUPAC[4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2ccc(C)c23)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N2O3/c1-16-9-12-30-19-5-3-4-6-21(19)33-24(22(16)30)10-13-29(14-11-24)23(31)17-7-8-20(32-2)18(15-17)25(26,27)28/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyIGUAPJCRQOOKRO-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.34
Rot. Bonds2

About [4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone

[4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone (PubChem CID 54670560) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is [4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone.

Molecular Properties

Compound Name[4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
PubChem CID54670560
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name[4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2ccc(C)c23)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N2O3/c1-16-9-12-30-19-5-3-4-6-21(19)33-24(22(16)30)10-13-29(14-11-24)23(31)17-7-8-20(32-2)18(15-17)25(26,27)28/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyIGUAPJCRQOOKRO-UHFFFAOYSA-N
XLogP5.34
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The IUPAC name of [4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone (CID 54670560) is [4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone.
What is the SMILES notation for [4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The canonical SMILES for [4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone is COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2ccc(C)c23)cc1C(F)(F)F.
What is the InChIKey of [4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
The InChIKey is IGUAPJCRQOOKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-16-9-12-30-19-5-3-4-6-21(19)33-24(22(16)30)10-13-29(14-11-24)23(31)17-7-8-20(32-2)18(15-17)25(26,27)28/h3-9,12,15H,10-11,13-14H2,1-2H3.
What are the key properties of [4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone?
[4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone has a molecular weight of 456.46 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone is sourced from PubChem (CID 54670560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).