(3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid

C31H38F3N3O6S — CID 90035515

IUPAC(3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2C)NCCn2c(C(F)(F)F)ccc23)ccc1OC(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H30F3N3O3.C7H8O3S/c1-15(2)33-18-6-5-17(13-19(18)32-4)22(31)29-11-9-23(14-16(29)3)20-7-8-21(24(25,26)27)30(20)12-10-28-23;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,13,15-16,28H,9-12,14H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyVNENVSXNIXJZNB-UHFFFAOYSA-N
MW637.72 g/mol
LogP5.67
Rot. Bonds5

About (3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid

(3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid (PubChem CID 90035515) has the molecular formula C31H38F3N3O6S and a molecular weight of 637.72 g/mol. Its IUPAC name is (3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid
PubChem CID90035515
Molecular FormulaC31H38F3N3O6S
Molecular Weight637.72 g/mol
Exact Mass637.24
IUPAC Name(3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2C)NCCn2c(C(F)(F)F)ccc23)ccc1OC(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H30F3N3O3.C7H8O3S/c1-15(2)33-18-6-5-17(13-19(18)32-4)22(31)29-11-9-23(14-16(29)3)20-7-8-21(24(25,26)27)30(20)12-10-28-23;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,13,15-16,28H,9-12,14H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyVNENVSXNIXJZNB-UHFFFAOYSA-N
XLogP5.67
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid?
The IUPAC name of (3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid (CID 90035515) is (3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid.
What is the SMILES notation for (3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid?
The canonical SMILES for (3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid is COc1cc(C(=O)N2CCC3(CC2C)NCCn2c(C(F)(F)F)ccc23)ccc1OC(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid?
The InChIKey is VNENVSXNIXJZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O3.C7H8O3S/c1-15(2)33-18-6-5-17(13-19(18)32-4)22(31)29-11-9-23(14-16(29)3)20-7-8-21(24(25,26)27)30(20)12-10-28-23;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,13,15-16,28H,9-12,14H2,1-4H3;2-5H,1H3,(H,8,9,10).
What are the key properties of (3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid?
(3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid has a molecular weight of 637.72 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-propan-2-yloxyphenyl)-[2'-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;4-methylbenzenesulfonic acid is sourced from PubChem (CID 90035515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).