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

C23H20F3N3O2 — CID 54671023

IUPAC(5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)nc1
InChIInChI=1S/C23H20F3N3O2/c1-15-6-7-16(27-14-15)21(30)28-12-10-22(11-13-28)19-8-9-20(23(24,25)26)29(19)17-4-2-3-5-18(17)31-22/h2-9,14H,10-13H2,1H3
InChIKeyHHRVWLUYKPYYQX-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.72
Rot. Bonds1

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

(5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 54671023) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is (5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
PubChem CID54671023
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name(5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)nc1
InChIInChI=1S/C23H20F3N3O2/c1-15-6-7-16(27-14-15)21(30)28-12-10-22(11-13-28)19-8-9-20(23(24,25)26)29(19)17-4-2-3-5-18(17)31-22/h2-9,14H,10-13H2,1H3
InChIKeyHHRVWLUYKPYYQX-UHFFFAOYSA-N
XLogP4.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 58551014
[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
[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 58551666
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
(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
aziridin-1-yl-(5-methyl-2-pyridinyl)methanone
CID 126996011
1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551447
[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(5-methyl-2-pyridinyl)methanone
CID 131663252
tert-butyl 1'-acetylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylate
CID 58550974
(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone
CID 58551307
1-[4-[(2S)-1,2-dihydroxypropan-2-yl]-3-methylbenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551452
2'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carboxylic acid
CID 67468392

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The IUPAC name of (5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 54671023) is (5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.
What is the SMILES notation for (5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The canonical SMILES for (5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)nc1.
What is the InChIKey of (5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The InChIKey is HHRVWLUYKPYYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c1-15-6-7-16(27-14-15)21(30)28-12-10-22(11-13-28)19-8-9-20(23(24,25)26)29(19)17-4-2-3-5-18(17)31-22/h2-9,14H,10-13H2,1H3.
What are the key properties of (5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
(5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 427.43 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 54671023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).