[(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen

C24H31F4N3O2 — CID 159364686

IUPAC[(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen
SMILESCc1cc(C(=O)N2CC[C@]3(c4ccc(C(F)(F)F)n4CCN3C)[C@H](F)C2)ccc1C(C)(C)O.[H][H]
InChIInChI=1S/C24H29F4N3O2.H2/c1-15-13-16(5-6-17(15)22(2,3)33)21(32)30-10-9-23(18(25)14-30)19-7-8-20(24(26,27)28)31(19)12-11-29(23)4;/h5-8,13,18,33H,9-12,14H2,1-4H3;1H/t18-,23-;/m1./s1
InChIKeyLIZAFAUEBCZHJO-DOTFVSGYSA-N
MW469.52 g/mol
LogP4.31
Rot. Bonds2

About [(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen

[(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen (PubChem CID 159364686) has the molecular formula C24H31F4N3O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is [(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen.

Molecular Properties

Compound Name[(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen
PubChem CID159364686
Molecular FormulaC24H31F4N3O2
Molecular Weight469.52 g/mol
Exact Mass469.24
IUPAC Name[(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen
SMILESCc1cc(C(=O)N2CC[C@]3(c4ccc(C(F)(F)F)n4CCN3C)[C@H](F)C2)ccc1C(C)(C)O.[H][H]
InChIInChI=1S/C24H29F4N3O2.H2/c1-15-13-16(5-6-17(15)22(2,3)33)21(32)30-10-9-23(18(25)14-30)19-7-8-20(24(26,27)28)31(19)12-11-29(23)4;/h5-8,13,18,33H,9-12,14H2,1-4H3;1H/t18-,23-;/m1./s1
InChIKeyLIZAFAUEBCZHJO-DOTFVSGYSA-N
XLogP4.31
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
CID 157322546
[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(3-phenylpiperidin-1-yl)methanone
CID 138473835
(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
[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[(1R,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[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'-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[(3S)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 159886554
[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
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen
CID 159661606
(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
(3-methoxy-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 159384303
[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 88859102
[4-(2,2-difluoroethyl)-2-[1-(3-ethynylcyclobut-2-en-1-yl)prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone
CID 123280421
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 143518855
[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

Frequently Asked Questions

What is the IUPAC name of [(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen?
The IUPAC name of [(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen (CID 159364686) is [(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen.
What is the SMILES notation for [(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen?
The canonical SMILES for [(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen is Cc1cc(C(=O)N2CC[C@]3(c4ccc(C(F)(F)F)n4CCN3C)[C@H](F)C2)ccc1C(C)(C)O.[H][H].
What is the InChIKey of [(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen?
The InChIKey is LIZAFAUEBCZHJO-DOTFVSGYSA-N. The full InChI is InChI=1S/C24H29F4N3O2.H2/c1-15-13-16(5-6-17(15)22(2,3)33)21(32)30-10-9-23(18(25)14-30)19-7-8-20(24(26,27)28)31(19)12-11-29(23)4;/h5-8,13,18,33H,9-12,14H2,1-4H3;1H/t18-,23-;/m1./s1.
What are the key properties of [(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen?
[(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen has a molecular weight of 469.52 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen is sourced from PubChem (CID 159364686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).