(6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C26H26F3N3O3 — CID 58551413

IUPAC(6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1OC(C)C
InChIInChI=1S/C26H26F3N3O3/c1-16(2)34-20-9-8-18(30-17(20)3)24(33)31-14-12-25(13-15-31)22-10-11-23(26(27,28)29)32(22)19-6-4-5-7-21(19)35-25/h4-11,16H,12-15H2,1-3H3
InChIKeyGAKQQGYYYWBMKA-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.51
Rot. Bonds3

About (6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

(6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 58551413) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is (6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

Compound Name(6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
PubChem CID58551413
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name(6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1OC(C)C
InChIInChI=1S/C26H26F3N3O3/c1-16(2)34-20-9-8-18(30-17(20)3)24(33)31-14-12-25(13-15-31)22-10-11-23(26(27,28)29)32(22)19-6-4-5-7-21(19)35-25/h4-11,16H,12-15H2,1-3H3
InChIKeyGAKQQGYYYWBMKA-UHFFFAOYSA-N
XLogP5.51
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze (6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The IUPAC name of (6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 58551413) is (6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.
What is the SMILES notation for (6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The canonical SMILES for (6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is Cc1nc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)ccc1OC(C)C.
What is the InChIKey of (6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The InChIKey is GAKQQGYYYWBMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-16(2)34-20-9-8-18(30-17(20)3)24(33)31-14-12-25(13-15-31)22-10-11-23(26(27,28)29)32(22)19-6-4-5-7-21(19)35-25/h4-11,16H,12-15H2,1-3H3.
What are the key properties of (6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
(6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 485.51 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5-propan-2-yloxy-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 58551413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).