[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone

C25H32F2N2O2 — CID 24964639

IUPAC[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC2C=CC(c3ccc(CCN4CCC(F)(F)C4)cc3)C2C1
InChIInChI=1S/C25H32F2N2O2/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/h1-6,20-23H,7-17H2
InChIKeyCIAQXDWXLAJKPG-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.72
Rot. Bonds5

About [4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone

[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone (PubChem CID 24964639) has the molecular formula C25H32F2N2O2 and a molecular weight of 430.54 g/mol. Its IUPAC name is [4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
PubChem CID24964639
Molecular FormulaC25H32F2N2O2
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC2C=CC(c3ccc(CCN4CCC(F)(F)C4)cc3)C2C1
InChIInChI=1S/C25H32F2N2O2/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/h1-6,20-23H,7-17H2
InChIKeyCIAQXDWXLAJKPG-UHFFFAOYSA-N
XLogP3.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone (CID 24964639) is [4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC2C=CC(c3ccc(CCN4CCC(F)(F)C4)cc3)C2C1.
What is the InChIKey of [4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
The InChIKey is CIAQXDWXLAJKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O2/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/h1-6,20-23H,7-17H2.
What are the key properties of [4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone?
[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone has a molecular weight of 430.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 24964639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).