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

C21H21F4N3O3S — CID 71544209

IUPACN-[(7S,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide
SMILESO=C(N[C@H]1C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCN2C1)c1ccc(F)cc1
InChIInChI=1S/C21H21F4N3O3S/c22-16-6-4-14(5-7-16)20(29)26-17-11-18-13-28(9-8-27(18)12-17)32(30,31)19-3-1-2-15(10-19)21(23,24)25/h1-7,10,17-18H,8-9,11-13H2,(H,26,29)/t17-,18-/m0/s1
InChIKeyRPRWZAAUIFLCAS-ROUUACIJSA-N
MW471.48 g/mol
LogP2.72
Rot. Bonds4

About 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

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 (PubChem CID 71544209) has the molecular formula C21H21F4N3O3S and a molecular weight of 471.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(7S,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide
PubChem CID71544209
Molecular FormulaC21H21F4N3O3S
Molecular Weight471.48 g/mol
Exact Mass471.12
IUPAC NameN-[(7S,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide
SMILESO=C(N[C@H]1C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCN2C1)c1ccc(F)cc1
InChIInChI=1S/C21H21F4N3O3S/c22-16-6-4-14(5-7-16)20(29)26-17-11-18-13-28(9-8-27(18)12-17)32(30,31)19-3-1-2-15(10-19)21(23,24)25/h1-7,10,17-18H,8-9,11-13H2,(H,26,29)/t17-,18-/m0/s1
InChIKeyRPRWZAAUIFLCAS-ROUUACIJSA-N
XLogP2.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide
CID 155500603
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
1-[(S)-(4-fluorophenyl)-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 92772560
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 141202562
N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 78107366
1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235361
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H]1C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCN2C1)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is RPRWZAAUIFLCAS-ROUUACIJSA-N. The full InChI is InChI=1S/C21H21F4N3O3S/c22-16-6-4-14(5-7-16)20(29)26-17-11-18-13-28(9-8-27(18)12-17)32(30,31)19-3-1-2-15(10-19)21(23,24)25/h1-7,10,17-18H,8-9,11-13H2,(H,26,29)/t17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 471.48 g/mol, XLogP of 2.72, 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-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide is sourced from PubChem (CID 71544209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).