N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide

C22H18ClF4N3O3 — CID 56857533

IUPACN-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H18ClF4N3O3/c23-13-4-1-11(2-5-13)7-17-21(33)30-10-14(9-18(30)20(32)29-17)28-19(31)12-3-6-16(24)15(8-12)22(25,26)27/h1-6,8,14,17-18H,7,9-10H2,(H,28,31)(H,29,32)/t14-,17-,18-/m0/s1
InChIKeyGYSQCFPDIRTYDV-WBAXXEDZSA-N
MW483.85 g/mol
LogP2.94
Rot. Bonds4

About N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 56857533) has the molecular formula C22H18ClF4N3O3 and a molecular weight of 483.85 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID56857533
Molecular FormulaC22H18ClF4N3O3
Molecular Weight483.85 g/mol
Exact Mass483.10
IUPAC NameN-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H18ClF4N3O3/c23-13-4-1-11(2-5-13)7-17-21(33)30-10-14(9-18(30)20(32)29-17)28-19(31)12-3-6-16(24)15(8-12)22(25,26)27/h1-6,8,14,17-18H,7,9-10H2,(H,28,31)(H,29,32)/t14-,17-,18-/m0/s1
InChIKeyGYSQCFPDIRTYDV-WBAXXEDZSA-N
XLogP2.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 56857533) is N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is GYSQCFPDIRTYDV-WBAXXEDZSA-N. The full InChI is InChI=1S/C22H18ClF4N3O3/c23-13-4-1-11(2-5-13)7-17-21(33)30-10-14(9-18(30)20(32)29-17)28-19(31)12-3-6-16(24)15(8-12)22(25,26)27/h1-6,8,14,17-18H,7,9-10H2,(H,28,31)(H,29,32)/t14-,17-,18-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 483.85 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 56857533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).