[1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone

C23H21F3N2O2 — CID 71959510

IUPAC[1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1C1c2cccn2CCN1C(=O)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O2/c1-15-9-10-16(14-18(15)23(24,25)26)22(29)28-13-12-27-11-5-7-19(27)21(28)17-6-3-4-8-20(17)30-2/h3-11,14,21H,12-13H2,1-2H3
InChIKeyDLFAOYZISWTLRU-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.07
Rot. Bonds3

About [1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone

[1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone (PubChem CID 71959510) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is [1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
PubChem CID71959510
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name[1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1C1c2cccn2CCN1C(=O)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O2/c1-15-9-10-16(14-18(15)23(24,25)26)22(29)28-13-12-27-11-5-7-19(27)21(28)17-6-3-4-8-20(17)30-2/h3-11,14,21H,12-13H2,1-2H3
InChIKeyDLFAOYZISWTLRU-UHFFFAOYSA-N
XLogP5.07
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone (CID 71959510) is [1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone is COc1ccccc1C1c2cccn2CCN1C(=O)c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of [1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is DLFAOYZISWTLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c1-15-9-10-16(14-18(15)23(24,25)26)22(29)28-13-12-27-11-5-7-19(27)21(28)17-6-3-4-8-20(17)30-2/h3-11,14,21H,12-13H2,1-2H3.
What are the key properties of [1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone?
[1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 414.43 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 71959510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).