[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C24H19F5N2O4S — CID 58551666

IUPAC[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12
InChIInChI=1S/C24H19F5N2O4S/c25-22(26)36(33,34)16-7-5-15(6-8-16)21(32)30-13-11-23(12-14-30)19-9-10-20(24(27,28)29)31(19)17-3-1-2-4-18(17)35-23/h1-10,22H,11-14H2
InChIKeyBVGZTXXICWUJDA-UHFFFAOYSA-N
MW526.48 g/mol
LogP5.02
Rot. Bonds3

About [4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 58551666) has the molecular formula C24H19F5N2O4S and a molecular weight of 526.48 g/mol. Its IUPAC name is [4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
PubChem CID58551666
Molecular FormulaC24H19F5N2O4S
Molecular Weight526.48 g/mol
Exact Mass526.10
IUPAC Name[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12
InChIInChI=1S/C24H19F5N2O4S/c25-22(26)36(33,34)16-7-5-15(6-8-16)21(32)30-13-11-23(12-14-30)19-9-10-20(24(27,28)29)31(19)17-3-1-2-4-18(17)35-23/h1-10,22H,11-14H2
InChIKeyBVGZTXXICWUJDA-UHFFFAOYSA-N
XLogP5.02
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551815
(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-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
(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone
CID 58551307
(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
(2-ethoxy-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 58551014
4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen
CID 161165597
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
CID 159200851
1-[4-[(2S)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
CID 159200850
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 58551678

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 58551666) is [4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The canonical SMILES for [4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.
What is the InChIKey of [4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
The InChIKey is BVGZTXXICWUJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N2O4S/c25-22(26)36(33,34)16-7-5-15(6-8-16)21(32)30-13-11-23(12-14-30)19-9-10-20(24(27,28)29)31(19)17-3-1-2-4-18(17)35-23/h1-10,22H,11-14H2.
What are the key properties of [4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?
[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 526.48 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 58551666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).