[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone

C19H18F2N2O2 — CID 120659467

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone
SMILESO=C(c1ccc(Oc2ccc(F)cc2F)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C19H18F2N2O2/c20-15-3-6-18(17(21)7-15)25-16-4-1-12(2-5-16)19(24)23-10-13-8-22-9-14(13)11-23/h1-7,13-14,22H,8-11H2/t13-,14+
InChIKeyWQCVZNKRAUWUMA-OKILXGFUSA-N
MW344.36 g/mol
LogP3.05
Rot. Bonds3

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone (PubChem CID 120659467) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone
PubChem CID120659467
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone
SMILESO=C(c1ccc(Oc2ccc(F)cc2F)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C19H18F2N2O2/c20-15-3-6-18(17(21)7-15)25-16-4-1-12(2-5-16)19(24)23-10-13-8-22-9-14(13)11-23/h1-7,13-14,22H,8-11H2/t13-,14+
InChIKeyWQCVZNKRAUWUMA-OKILXGFUSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone with MolForge

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Related Compounds

[4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119577253
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 66212567
[4-(2,4-difluorophenoxy)phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 95623125
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
CID 120657748
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
[4-(2,4-difluorophenoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645123
4-(2,4-difluorophenoxy)benzoyl chloride
CID 90119275
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120657413
(3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one
CID 124620018
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-phenoxyphenyl)methanone
CID 120655666
[4-(2,4-difluorophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649389
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromo-4-fluorophenyl)methanone
CID 114042340

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone (CID 120659467) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone is O=C(c1ccc(Oc2ccc(F)cc2F)cc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone?
The InChIKey is WQCVZNKRAUWUMA-OKILXGFUSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c20-15-3-6-18(17(21)7-15)25-16-4-1-12(2-5-16)19(24)23-10-13-8-22-9-14(13)11-23/h1-7,13-14,22H,8-11H2/t13-,14+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone has a molecular weight of 344.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone is sourced from PubChem (CID 120659467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).