[(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

C25H32F3N3O3 — CID 59054444

IUPAC[(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@@]3(C[C@@H]2C)c2ccc(C(F)(F)F)n2CCN3C)ccc1OC(C)C
InChIInChI=1S/C25H32F3N3O3/c1-16(2)34-19-7-6-18(14-20(19)33-5)23(32)30-11-10-24(15-17(30)3)21-8-9-22(25(26,27)28)31(21)13-12-29(24)4/h6-9,14,16-17H,10-13,15H2,1-5H3/t17-,24+/m0/s1
InChIKeyUICMJRSBWJIGBN-BXKMTCNYSA-N
MW479.54 g/mol
LogP4.77
Rot. Bonds4

About [(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

[(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (PubChem CID 59054444) has the molecular formula C25H32F3N3O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is [(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
PubChem CID59054444
Molecular FormulaC25H32F3N3O3
Molecular Weight479.54 g/mol
Exact Mass479.24
IUPAC Name[(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@@]3(C[C@@H]2C)c2ccc(C(F)(F)F)n2CCN3C)ccc1OC(C)C
InChIInChI=1S/C25H32F3N3O3/c1-16(2)34-19-7-6-18(14-20(19)33-5)23(32)30-11-10-24(15-17(30)3)21-8-9-22(25(26,27)28)31(21)13-12-29(24)4/h6-9,14,16-17H,10-13,15H2,1-5H3/t17-,24+/m0/s1
InChIKeyUICMJRSBWJIGBN-BXKMTCNYSA-N
XLogP4.77
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (CID 59054444) is [(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is COc1cc(C(=O)N2CC[C@@]3(C[C@@H]2C)c2ccc(C(F)(F)F)n2CCN3C)ccc1OC(C)C.
What is the InChIKey of [(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The InChIKey is UICMJRSBWJIGBN-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H32F3N3O3/c1-16(2)34-19-7-6-18(14-20(19)33-5)23(32)30-11-10-24(15-17(30)3)21-8-9-22(25(26,27)28)31(21)13-12-29(24)4/h6-9,14,16-17H,10-13,15H2,1-5H3/t17-,24+/m0/s1.
What are the key properties of [(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
[(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone has a molecular weight of 479.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2'S)-2,2'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 59054444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).