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

C25H31F4N3O3 — CID 161139512

IUPACmolecular 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
SMILESCC(C)Oc1ccc(C(=O)N2CCC3(CC2)NC(C)(C)Cn2c(C(=O)C(F)(F)F)ccc23)c(F)c1.[H][H]
InChIInChI=1S/C25H29F4N3O3.H2/c1-15(2)35-16-5-6-17(18(26)13-16)22(34)31-11-9-24(10-12-31)20-8-7-19(21(33)25(27,28)29)32(20)14-23(3,4)30-24;/h5-8,13,15,30H,9-12,14H2,1-4H3;1H
InChIKeyUNGAVIXZSIJGFP-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.92
Rot. Bonds4

About 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

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 (PubChem CID 161139512) has the molecular formula C25H31F4N3O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemolecular 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
PubChem CID161139512
Molecular FormulaC25H31F4N3O3
Molecular Weight497.53 g/mol
Exact Mass497.23
IUPAC Namemolecular 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
SMILESCC(C)Oc1ccc(C(=O)N2CCC3(CC2)NC(C)(C)Cn2c(C(=O)C(F)(F)F)ccc23)c(F)c1.[H][H]
InChIInChI=1S/C25H29F4N3O3.H2/c1-15(2)35-16-5-6-17(18(26)13-16)22(34)31-11-9-24(10-12-31)20-8-7-19(21(33)25(27,28)29)32(20)14-23(3,4)30-24;/h5-8,13,15,30H,9-12,14H2,1-4H3;1H
InChIKeyUNGAVIXZSIJGFP-UHFFFAOYSA-N
XLogP4.92
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
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
[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 142469619
(3-fluoro-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
CID 158706049
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
1-[3,3-dimethyl-1'-[1-[4-(3,3,3-trifluoropropoxymethyl)phenyl]ethenyl]spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-fluoroethanone
CID 162544294
(2-fluoro-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404168
(3-methyl-4-propan-2-yloxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
CID 159557086
(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
8-azaspiro[4.5]decan-8-yl-(2-fluoro-4-methylphenyl)methanone
CID 79796110
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
(2-methoxy-4-propan-2-yloxyphenyl)-(4-methyl-4-phenylpiperidin-1-yl)methanone
CID 138473872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)NC(C)(C)Cn2c(C(=O)C(F)(F)F)ccc23)c(F)c1.[H][H].
What is the InChIKey of 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?
The InChIKey is UNGAVIXZSIJGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O3.H2/c1-15(2)35-16-5-6-17(18(26)13-16)22(34)31-11-9-24(10-12-31)20-8-7-19(21(33)25(27,28)29)32(20)14-23(3,4)30-24;/h5-8,13,15,30H,9-12,14H2,1-4H3;1H.
What are the key properties of 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?
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 has a molecular weight of 497.53 g/mol, XLogP of 4.92, 4 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-4-propan-2-yloxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is sourced from PubChem (CID 161139512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).