[(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone

C25H34F2N2O2 — CID 71197337

IUPAC[(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@H]2CC[C@@H](c3ccc(CCN4CCC(F)(F)C4)cc3)[C@H]2C1
InChIInChI=1S/C25H34F2N2O2/c26-25(27)10-12-28(17-25)11-7-18-1-3-19(4-2-18)22-6-5-21-15-29(16-23(21)22)24(30)20-8-13-31-14-9-20/h1-4,20-23H,5-17H2/t21-,22+,23+/m1/s1
InChIKeyRKLOTAMQMIYQGJ-VJBWXMMDSA-N
MW432.56 g/mol
LogP3.95
Rot. Bonds5

About [(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone

[(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone (PubChem CID 71197337) has the molecular formula C25H34F2N2O2 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
PubChem CID71197337
Molecular FormulaC25H34F2N2O2
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Name[(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@H]2CC[C@@H](c3ccc(CCN4CCC(F)(F)C4)cc3)[C@H]2C1
InChIInChI=1S/C25H34F2N2O2/c26-25(27)10-12-28(17-25)11-7-18-1-3-19(4-2-18)22-6-5-21-15-29(16-23(21)22)24(30)20-8-13-31-14-9-20/h1-4,20-23H,5-17H2/t21-,22+,23+/m1/s1
InChIKeyRKLOTAMQMIYQGJ-VJBWXMMDSA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone (CID 71197337) is [(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1C[C@H]2CC[C@@H](c3ccc(CCN4CCC(F)(F)C4)cc3)[C@H]2C1.
What is the InChIKey of [(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The InChIKey is RKLOTAMQMIYQGJ-VJBWXMMDSA-N. The full InChI is InChI=1S/C25H34F2N2O2/c26-25(27)10-12-28(17-25)11-7-18-1-3-19(4-2-18)22-6-5-21-15-29(16-23(21)22)24(30)20-8-13-31-14-9-20/h1-4,20-23H,5-17H2/t21-,22+,23+/m1/s1.
What are the key properties of [(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
[(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone has a molecular weight of 432.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 71197337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).