(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C24H22F3N3O3 — CID 58551014

IUPAC(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
SMILESCCOc1ncccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12
InChIInChI=1S/C24H22F3N3O3/c1-2-32-21-16(6-5-13-28-21)22(31)29-14-11-23(12-15-29)19-9-10-20(24(25,26)27)30(19)17-7-3-4-8-18(17)33-23/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyCNBCZILFISUWTH-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.81
Rot. Bonds3

About (2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 58551014) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
PubChem CID58551014
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
SMILESCCOc1ncccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12
InChIInChI=1S/C24H22F3N3O3/c1-2-32-21-16(6-5-13-28-21)22(31)29-14-11-23(12-15-29)19-9-10-20(24(25,26)27)30(19)17-7-3-4-8-18(17)33-23/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyCNBCZILFISUWTH-UHFFFAOYSA-N
XLogP4.81
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-ethoxy-3-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

Related Compounds

(5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 54671023
1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;molecular hydrogen
CID 158181981
[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 58551666
(2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 58551486
[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 162545567
(2-ethoxy-3-pyridinyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97192067
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone
CID 58551193
(2-ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2466508
(2-ethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551700
[4-(2-ethoxyethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550763
[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 2114420
(4,4-difluoropiperidin-1-yl)-(2-methoxy-3-pyridinyl)methanone
CID 121184561

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The IUPAC name of (2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 58551014) is (2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.
What is the SMILES notation for (2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The canonical SMILES for (2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is CCOc1ncccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.
What is the InChIKey of (2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The InChIKey is CNBCZILFISUWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-2-32-21-16(6-5-13-28-21)22(31)29-14-11-23(12-15-29)19-9-10-20(24(25,26)27)30(19)17-7-3-4-8-18(17)33-23/h3-10,13H,2,11-12,14-15H2,1H3.
What are the key properties of (2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 457.45 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 58551014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).