4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C20H22F3N3O2 — CID 25070122

IUPAC4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC1c2cccn2CCN1C(=O)CCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O2/c1-14-17-6-3-9-25(17)10-11-26(14)19(28)8-7-18(27)24-13-15-4-2-5-16(12-15)20(21,22)23/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,24,27)
InChIKeyZMKPRNCSEWVROV-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.51
Rot. Bonds5

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

4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 25070122) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID25070122
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC1c2cccn2CCN1C(=O)CCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O2/c1-14-17-6-3-9-25(17)10-11-26(14)19(28)8-7-18(27)24-13-15-4-2-5-16(12-15)20(21,22)23/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,24,27)
InChIKeyZMKPRNCSEWVROV-UHFFFAOYSA-N
XLogP3.51
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93305104
4-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93143154
3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 93143162
4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 160683727
4-(2-methyl-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 45377742
N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
CID 5017924
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
4-oxo-4-[4-(2-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 67377283
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789
3-(2-oxo-1,3-thiazolidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 18105827
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
2-(4-fluorophenyl)-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 47165656

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 25070122) is 4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is CC1c2cccn2CCN1C(=O)CCC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is ZMKPRNCSEWVROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-14-17-6-3-9-25(17)10-11-26(14)19(28)8-7-18(27)24-13-15-4-2-5-16(12-15)20(21,22)23/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,24,27).
What are the key properties of 4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 393.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 25070122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).