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

C20H21ClF2N2O2 — CID 154905573

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccc(OC(F)F)cc2)cc1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C20H20F2N2O2.ClH/c21-20(22)26-17-7-5-14(6-8-17)13-1-3-15(4-2-13)19(25)24-10-9-16-11-23-12-18(16)24;/h1-8,16,18,20,23H,9-12H2;1H/t16-,18+;/m0./s1
InChIKeyATQKKWHBVKQYAR-KUGOCAJQSA-N
MW394.85 g/mol
LogP3.81
Rot. Bonds4

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

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride (PubChem CID 154905573) has the molecular formula C20H21ClF2N2O2 and a molecular weight of 394.85 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride
PubChem CID154905573
Molecular FormulaC20H21ClF2N2O2
Molecular Weight394.85 g/mol
Exact Mass394.13
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccc(OC(F)F)cc2)cc1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C20H20F2N2O2.ClH/c21-20(22)26-17-7-5-14(6-8-17)13-1-3-15(4-2-13)19(25)24-10-9-16-11-23-12-18(16)24;/h1-8,16,18,20,23H,9-12H2;1H/t16-,18+;/m0./s1
InChIKeyATQKKWHBVKQYAR-KUGOCAJQSA-N
XLogP3.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluorophenyl)methanone
CID 124652211
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chlorophenyl)methanone
CID 43594709
[4-(difluoromethoxy)phenyl]-(2-methylpiperazin-1-yl)methanone
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[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3,4-dimethylphenyl)methanone
CID 43594813
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879068
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(furan-3-yl)methanone
CID 43594630
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(2,3-dimethylphenyl)naphthalen-2-yl]methanone;hydrochloride
CID 172912803
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-3-yl)methanone
CID 104978989
(4-chloropiperidin-1-yl)-[4-(difluoromethoxy)phenyl]methanone
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CID 103440957
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-N-cyclobutylbenzenesulfonamide
CID 70770029
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2-fluorophenyl)methanone
CID 43594596

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride (CID 154905573) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride is Cl.O=C(c1ccc(-c2ccc(OC(F)F)cc2)cc1)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride?
The InChIKey is ATQKKWHBVKQYAR-KUGOCAJQSA-N. The full InChI is InChI=1S/C20H20F2N2O2.ClH/c21-20(22)26-17-7-5-14(6-8-17)13-1-3-15(4-2-13)19(25)24-10-9-16-11-23-12-18(16)24;/h1-8,16,18,20,23H,9-12H2;1H/t16-,18+;/m0./s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride has a molecular weight of 394.85 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[4-[4-(difluoromethoxy)phenyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 154905573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).