3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide

C22H21F6N3O3S — CID 78107329

IUPAC3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN2CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2C1
InChIInChI=1S/C22H21F6N3O3S/c23-21(24,25)15-6-4-14(5-7-15)20(32)31-9-8-30-12-17(11-18(30)13-31)29-35(33,34)19-3-1-2-16(10-19)22(26,27)28/h1-7,10,17-18,29H,8-9,11-13H2
InChIKeyZTLABSVILDCRDH-UHFFFAOYSA-N
MW521.48 g/mol
LogP3.60
Rot. Bonds4

About 3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide

3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide (PubChem CID 78107329) has the molecular formula C22H21F6N3O3S and a molecular weight of 521.48 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
PubChem CID78107329
Molecular FormulaC22H21F6N3O3S
Molecular Weight521.48 g/mol
Exact Mass521.12
IUPAC Name3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN2CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2C1
InChIInChI=1S/C22H21F6N3O3S/c23-21(24,25)15-6-4-14(5-7-15)20(32)31-9-8-30-12-17(11-18(30)13-31)29-35(33,34)19-3-1-2-16(10-19)22(26,27)28/h1-7,10,17-18,29H,8-9,11-13H2
InChIKeyZTLABSVILDCRDH-UHFFFAOYSA-N
XLogP3.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide?
The IUPAC name of 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) is 3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide.
What is the SMILES notation for 3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide?
The canonical SMILES for 3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide is O=C(c1ccc(C(F)(F)F)cc1)N1CCN2CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2C1.
What is the InChIKey of 3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide?
The InChIKey is ZTLABSVILDCRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O3S/c23-21(24,25)15-6-4-14(5-7-15)20(32)31-9-8-30-12-17(11-18(30)13-31)29-35(33,34)19-3-1-2-16(10-19)22(26,27)28/h1-7,10,17-18,29H,8-9,11-13H2.
What are the key properties of 3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide?
3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide has a molecular weight of 521.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide is sourced from PubChem (CID 78107329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).