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

C25H23ClF3N3O2 — CID 93305104

IUPAC4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23ClF3N3O2/c26-20-8-6-18(7-9-20)24-21-5-2-12-31(21)13-14-32(24)23(34)11-10-22(33)30-16-17-3-1-4-19(15-17)25(27,28)29/h1-9,12,15,24H,10-11,13-14,16H2,(H,30,33)/t24-/m1/s1
InChIKeyBNQVBLVXIBLGDK-XMMPIXPASA-N
MW489.93 g/mol
LogP5.19
Rot. Bonds6

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

4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 93305104) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID93305104
Molecular FormulaC25H23ClF3N3O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23ClF3N3O2/c26-20-8-6-18(7-9-20)24-21-5-2-12-31(21)13-14-32(24)23(34)11-10-22(33)30-16-17-3-1-4-19(15-17)25(27,28)29/h1-9,12,15,24H,10-11,13-14,16H2,(H,30,33)/t24-/m1/s1
InChIKeyBNQVBLVXIBLGDK-XMMPIXPASA-N
XLogP5.19
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 25070122
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
3-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100765319
4-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 93304883
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
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
(1R)-1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589583
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate
CID 46860400
N-[2-oxo-2-[(1R)-1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 98307484
(1R)-N,1-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589543
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 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) is 4-[(1R)-1-(4-chlorophenyl)-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-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is O=C(CCC(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is BNQVBLVXIBLGDK-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c26-20-8-6-18(7-9-20)24-21-5-2-12-31(21)13-14-32(24)23(34)11-10-22(33)30-16-17-3-1-4-19(15-17)25(27,28)29/h1-9,12,15,24H,10-11,13-14,16H2,(H,30,33)/t24-/m1/s1.
What are the key properties of 4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 489.93 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 93305104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).