1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride

C20H22ClFN2OS — CID 120657357

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCl.O=C(C(Sc1ccc(F)cc1)c1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C20H21FN2OS.ClH/c21-17-6-8-18(9-7-17)25-19(14-4-2-1-3-5-14)20(24)23-12-15-10-22-11-16(15)13-23;/h1-9,15-16,19,22H,10-13H2;1H/t15-,16+,19?;
InChIKeyKSLCNXDOWMMZPO-XDTGIFKXSA-N
MW392.93 g/mol
LogP3.76
Rot. Bonds4

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (PubChem CID 120657357) has the molecular formula C20H22ClFN2OS and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
PubChem CID120657357
Molecular FormulaC20H22ClFN2OS
Molecular Weight392.93 g/mol
Exact Mass392.11
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
SMILESCl.O=C(C(Sc1ccc(F)cc1)c1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C20H21FN2OS.ClH/c21-17-6-8-18(9-7-17)25-19(14-4-2-1-3-5-14)20(24)23-12-15-10-22-11-16(15)13-23;/h1-9,15-16,19,22H,10-13H2;1H/t15-,16+,19?;
InChIKeyKSLCNXDOWMMZPO-XDTGIFKXSA-N
XLogP3.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride (CID 120657357) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is Cl.O=C(C(Sc1ccc(F)cc1)c1ccccc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
The InChIKey is KSLCNXDOWMMZPO-XDTGIFKXSA-N. The full InChI is InChI=1S/C20H21FN2OS.ClH/c21-17-6-8-18(9-7-17)25-19(14-4-2-1-3-5-14)20(24)23-12-15-10-22-11-16(15)13-23;/h1-9,15-16,19,22H,10-13H2;1H/t15-,16+,19?;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride has a molecular weight of 392.93 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride is sourced from PubChem (CID 120657357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).