[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

C27H27F3N2O4 — CID 54670380

IUPAC[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCOCCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N2O4/c1-34-16-5-17-35-22-10-9-19(18-20(22)27(28,29)30)25(33)31-14-11-26(12-15-31)24-8-4-13-32(24)21-6-2-3-7-23(21)36-26/h2-4,6-10,13,18H,5,11-12,14-17H2,1H3
InChIKeyAOZYFQVDCBSLPD-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.44
Rot. Bonds6

About [4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (PubChem CID 54670380) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is [4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

Molecular Properties

Compound Name[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
PubChem CID54670380
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCOCCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N2O4/c1-34-16-5-17-35-22-10-9-19(18-20(22)27(28,29)30)25(33)31-14-11-26(12-15-31)24-8-4-13-32(24)21-6-2-3-7-23(21)36-26/h2-4,6-10,13,18H,5,11-12,14-17H2,1H3
InChIKeyAOZYFQVDCBSLPD-UHFFFAOYSA-N
XLogP5.44
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The IUPAC name of [4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (CID 54670380) is [4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.
What is the SMILES notation for [4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The canonical SMILES for [4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is COCCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F.
What is the InChIKey of [4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The InChIKey is AOZYFQVDCBSLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-34-16-5-17-35-22-10-9-19(18-20(22)27(28,29)30)25(33)31-14-11-26(12-15-31)24-8-4-13-32(24)21-6-2-3-7-23(21)36-26/h2-4,6-10,13,18H,5,11-12,14-17H2,1H3.
What are the key properties of [4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone has a molecular weight of 500.52 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is sourced from PubChem (CID 54670380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).