molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

C21H23F4N3O3 — CID 161050925

IUPACmolecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
SMILESCN1CCn2c(C(=O)C(F)(F)F)ccc2C12CCN(C(=O)c1cc(O)ccc1F)CC2.[H][H]
InChIInChI=1S/C21H21F4N3O3.H2/c1-26-10-11-28-16(18(30)21(23,24)25)4-5-17(28)20(26)6-8-27(9-7-20)19(31)14-12-13(29)2-3-15(14)22;/h2-5,12,29H,6-11H2,1H3;1H
InChIKeyUCCYMIVYQHQTKL-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.40
Rot. Bonds2

About molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (PubChem CID 161050925) has the molecular formula C21H23F4N3O3 and a molecular weight of 441.43 g/mol. Its IUPAC name is molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

Molecular Properties

Compound Namemolecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
PubChem CID161050925
Molecular FormulaC21H23F4N3O3
Molecular Weight441.43 g/mol
Exact Mass441.17
IUPAC Namemolecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
SMILESCN1CCn2c(C(=O)C(F)(F)F)ccc2C12CCN(C(=O)c1cc(O)ccc1F)CC2.[H][H]
InChIInChI=1S/C21H21F4N3O3.H2/c1-26-10-11-28-16(18(30)21(23,24)25)4-5-17(28)20(26)6-8-27(9-7-20)19(31)14-12-13(29)2-3-15(14)22;/h2-5,12,29H,6-11H2,1H3;1H
InChIKeyUCCYMIVYQHQTKL-UHFFFAOYSA-N
XLogP3.40
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 59054446
[4-hydroxy-3-(trifluoromethyl)phenyl]-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 59054105
molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-4-propan-2-yloxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 161139512
(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-methoxy-4-propan-2-yloxyphenyl)methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-(3-fluoro-4-propan-2-yloxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2-methyl-1'-(4-propan-2-yloxybenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 159889176
8-azaspiro[4.5]decan-8-yl-(2-fluoro-5-methylphenyl)methanone
CID 63159253
2,2-difluoro-1-[1'-(2-fluoro-4-methoxybenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]propan-1-one
CID 162544382
[3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-propan-2-yloxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(2-piperidin-1-yl-4-pyridinyl)methanone;molecular hydrogen;2,2,2-trifluoro-1-[2-methyl-1'-(4-piperidin-1-ylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 159113212
8-(5-chloro-2-fluorobenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56899230
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103134
(4,4-difluoropiperidin-1-yl)-(2-fluoro-5-propan-2-ylphenyl)methanone
CID 58290377
(4,4-difluoropiperidin-1-yl)-(2-fluoro-5-iodophenyl)methanone
CID 58290718
(5-amino-2-fluorophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62938056

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
The IUPAC name of molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (CID 161050925) is molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.
What is the SMILES notation for molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
The canonical SMILES for molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is CN1CCn2c(C(=O)C(F)(F)F)ccc2C12CCN(C(=O)c1cc(O)ccc1F)CC2.[H][H].
What is the InChIKey of molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
The InChIKey is UCCYMIVYQHQTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O3.H2/c1-26-10-11-28-16(18(30)21(23,24)25)4-5-17(28)20(26)6-8-27(9-7-20)19(31)14-12-13(29)2-3-15(14)22;/h2-5,12,29H,6-11H2,1H3;1H.
What are the key properties of molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone has a molecular weight of 441.43 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;2,2,2-trifluoro-1-[1'-(2-fluoro-5-hydroxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is sourced from PubChem (CID 161050925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).