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

C26H23F3N2O4 — CID 54670284

IUPAC[4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESO=C(c1ccc(OC2COC2)c(C(F)(F)F)c1)N1CCC2(CC1)Oc1ccccc1-n1cccc12
InChIInChI=1S/C26H23F3N2O4/c27-26(28,29)19-14-17(7-8-21(19)34-18-15-33-16-18)24(32)30-12-9-25(10-13-30)23-6-3-11-31(23)20-4-1-2-5-22(20)35-25/h1-8,11,14,18H,9-10,12-13,15-16H2
InChIKeyDHKFCPTYFXAHNA-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.80
Rot. Bonds3

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

[4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (PubChem CID 54670284) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is [4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

Molecular Properties

Compound Name[4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
PubChem CID54670284
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name[4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESO=C(c1ccc(OC2COC2)c(C(F)(F)F)c1)N1CCC2(CC1)Oc1ccccc1-n1cccc12
InChIInChI=1S/C26H23F3N2O4/c27-26(28,29)19-14-17(7-8-21(19)34-18-15-33-16-18)24(32)30-12-9-25(10-13-30)23-6-3-11-31(23)20-4-1-2-5-22(20)35-25/h1-8,11,14,18H,9-10,12-13,15-16H2
InChIKeyDHKFCPTYFXAHNA-UHFFFAOYSA-N
XLogP4.80
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The IUPAC name of [4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (CID 54670284) is [4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.
What is the SMILES notation for [4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The canonical SMILES for [4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is O=C(c1ccc(OC2COC2)c(C(F)(F)F)c1)N1CCC2(CC1)Oc1ccccc1-n1cccc12.
What is the InChIKey of [4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The InChIKey is DHKFCPTYFXAHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c27-26(28,29)19-14-17(7-8-21(19)34-18-15-33-16-18)24(32)30-12-9-25(10-13-30)23-6-3-11-31(23)20-4-1-2-5-22(20)35-25/h1-8,11,14,18H,9-10,12-13,15-16H2.
What are the key properties of [4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
[4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone has a molecular weight of 484.47 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxetan-3-yloxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is sourced from PubChem (CID 54670284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).