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

C25H32F3N3O4 — CID 59053969

IUPAC[4-(hydroxymethyl)-2-methyl-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)N2CCC3(CC2)c2ccc(C(F)(F)F)n2C(CO)CN3C)ccc1OC(C)C
InChIInChI=1S/C25H32F3N3O4/c1-16(2)35-19-6-5-17(13-20(19)34-4)23(33)30-11-9-24(10-12-30)21-7-8-22(25(26,27)28)31(21)18(15-32)14-29(24)3/h5-8,13,16,18,32H,9-12,14-15H2,1-4H3
InChIKeyPBTMMXLVPLZKIK-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.91
Rot. Bonds5

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

[4-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (PubChem CID 59053969) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is [4-(hydroxymethyl)-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 Properties

Compound Name[4-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
PubChem CID59053969
Molecular FormulaC25H32F3N3O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Name[4-(hydroxymethyl)-2-methyl-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)N2CCC3(CC2)c2ccc(C(F)(F)F)n2C(CO)CN3C)ccc1OC(C)C
InChIInChI=1S/C25H32F3N3O4/c1-16(2)35-19-6-5-17(13-20(19)34-4)23(33)30-11-9-24(10-12-30)21-7-8-22(25(26,27)28)31(21)18(15-32)14-29(24)3/h5-8,13,16,18,32H,9-12,14-15H2,1-4H3
InChIKeyPBTMMXLVPLZKIK-UHFFFAOYSA-N
XLogP3.91
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-methyl-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 [4-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (CID 59053969) is [4-(hydroxymethyl)-2-methyl-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 [4-(hydroxymethyl)-2-methyl-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 [4-(hydroxymethyl)-2-methyl-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)N2CCC3(CC2)c2ccc(C(F)(F)F)n2C(CO)CN3C)ccc1OC(C)C.
What is the InChIKey of [4-(hydroxymethyl)-2-methyl-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 PBTMMXLVPLZKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O4/c1-16(2)35-19-6-5-17(13-20(19)34-4)23(33)30-11-9-24(10-12-30)21-7-8-22(25(26,27)28)31(21)18(15-32)14-29(24)3/h5-8,13,16,18,32H,9-12,14-15H2,1-4H3.
What are the key properties of [4-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
[4-(hydroxymethyl)-2-methyl-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 495.54 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-methyl-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 59053969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).