N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide

C21H20F5N3O3S — CID 71544267

IUPACN-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide
SMILESO=C(N[C@H]1C[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCN2C1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H20F5N3O3S/c22-18-6-1-13(9-19(18)23)20(30)27-15-10-16-12-29(8-7-28(16)11-15)33(31,32)17-4-2-14(3-5-17)21(24,25)26/h1-6,9,15-16H,7-8,10-12H2,(H,27,30)/t15-,16-/m0/s1
InChIKeyPEKJKQAWQWGVSL-HOTGVXAUSA-N
MW489.47 g/mol
LogP2.86
Rot. Bonds4

About N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide

N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide (PubChem CID 71544267) has the molecular formula C21H20F5N3O3S and a molecular weight of 489.47 g/mol. Its IUPAC name is N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide
PubChem CID71544267
Molecular FormulaC21H20F5N3O3S
Molecular Weight489.47 g/mol
Exact Mass489.11
IUPAC NameN-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide
SMILESO=C(N[C@H]1C[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCN2C1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H20F5N3O3S/c22-18-6-1-13(9-19(18)23)20(30)27-15-10-16-12-29(8-7-28(16)11-15)33(31,32)17-4-2-14(3-5-17)21(24,25)26/h1-6,9,15-16H,7-8,10-12H2,(H,27,30)/t15-,16-/m0/s1
InChIKeyPEKJKQAWQWGVSL-HOTGVXAUSA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide with MolForge

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Related Compounds

N-[(7S,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide
CID 71544209
N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 89465940
3,4-difluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 24617746
N-(1-cyclopropylpyrrolidin-3-yl)-3,4-difluorobenzamide
CID 47938545
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4-difluorobenzamide
CID 24614368
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 24609608
3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
CID 78107329
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
CID 163347502
N-(1-cyclopropylpiperidin-4-yl)-4-(trifluoromethylsulfonyl)benzamide
CID 55567282
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 78105665

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide (CID 71544267) is N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide is O=C(N[C@H]1C[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCN2C1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide?
The InChIKey is PEKJKQAWQWGVSL-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H20F5N3O3S/c22-18-6-1-13(9-19(18)23)20(30)27-15-10-16-12-29(8-7-28(16)11-15)33(31,32)17-4-2-14(3-5-17)21(24,25)26/h1-6,9,15-16H,7-8,10-12H2,(H,27,30)/t15-,16-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide?
N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide has a molecular weight of 489.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 71544267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).