3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid

C25H30F3N3O6S — CID 66872331

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN4CCCC4C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N3O4S.C2HF3O2/c1-17(2)30-21-10-8-19(9-11-21)24-23(27)18-5-3-7-22(15-18)31(28,29)26-14-13-25-12-4-6-20(25)16-26;3-2(4,5)1(6)7/h3,5,7-11,15,17,20H,4,6,12-14,16H2,1-2H3,(H,24,27);(H,6,7)
InChIKeyPQZHPLOIIYOVFJ-UHFFFAOYSA-N
MW557.59 g/mol
LogP3.83
Rot. Bonds6

About 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 66872331) has the molecular formula C25H30F3N3O6S and a molecular weight of 557.59 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID66872331
Molecular FormulaC25H30F3N3O6S
Molecular Weight557.59 g/mol
Exact Mass557.18
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN4CCCC4C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N3O4S.C2HF3O2/c1-17(2)30-21-10-8-19(9-11-21)24-23(27)18-5-3-7-22(15-18)31(28,29)26-14-13-25-12-4-6-20(25)16-26;3-2(4,5)1(6)7/h3,5,7-11,15,17,20H,4,6,12-14,16H2,1-2H3,(H,24,27);(H,6,7)
InChIKeyPQZHPLOIIYOVFJ-UHFFFAOYSA-N
XLogP3.83
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-(3-methoxypiperidin-1-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 66872388
3-piperidin-1-ylsulfonyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 66872671
N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 26524631
3-[(4-propan-2-yloxyphenyl)carbamoyl]benzenesulfonyl chloride
CID 86649791
propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 7733570
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-yloxybenzamide
CID 4951892
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
1-(4-fluorophenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 133168255
N-(3-morpholin-4-ylsulfonylphenyl)-4-propan-2-yloxybenzamide
CID 7759035
N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937525
N-(3-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109065568

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 66872331) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN4CCCC4C3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PQZHPLOIIYOVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S.C2HF3O2/c1-17(2)30-21-10-8-19(9-11-21)24-23(27)18-5-3-7-22(15-18)31(28,29)26-14-13-25-12-4-6-20(25)16-26;3-2(4,5)1(6)7/h3,5,7-11,15,17,20H,4,6,12-14,16H2,1-2H3,(H,24,27);(H,6,7).
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.59 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(4-propan-2-yloxyphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66872331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).