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

C14H14F4N2O — CID 120655536

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(F)cc(C(F)(F)F)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H14F4N2O/c15-12-2-8(1-11(3-12)14(16,17)18)13(21)20-6-9-4-19-5-10(9)7-20/h1-3,9-10,19H,4-7H2/t9-,10+
InChIKeyLQUKMALZTQRGFL-AOOOYVTPSA-N
MW302.27 g/mol
LogP2.14
Rot. Bonds1

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 120655536) has the molecular formula C14H14F4N2O and a molecular weight of 302.27 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID120655536
Molecular FormulaC14H14F4N2O
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(F)cc(C(F)(F)F)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H14F4N2O/c15-12-2-8(1-11(3-12)14(16,17)18)13(21)20-6-9-4-19-5-10(9)7-20/h1-3,9-10,19H,4-7H2/t9-,10+
InChIKeyLQUKMALZTQRGFL-AOOOYVTPSA-N
XLogP2.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660239
(4-aminopiperidin-1-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119377027
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660150
[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119934620
N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662794
1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 119159271
2-amino-1-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 68777546
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 120658295
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone;hydrochloride
CID 120657928
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
[(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
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337

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]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 120655536) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)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]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(F)cc(C(F)(F)F)c1)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]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is LQUKMALZTQRGFL-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H14F4N2O/c15-12-2-8(1-11(3-12)14(16,17)18)13(21)20-6-9-4-19-5-10(9)7-20/h1-3,9-10,19H,4-7H2/t9-,10+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 302.27 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 120655536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).