2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

C22H29F3N2O — CID 87702621

IUPAC2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESCC1CCCN1CCc1ccc(C2CCC3CN(C(=O)C(F)(F)F)CC32)cc1
InChIInChI=1S/C22H29F3N2O/c1-15-3-2-11-26(15)12-10-16-4-6-17(7-5-16)19-9-8-18-13-27(14-20(18)19)21(28)22(23,24)25/h4-7,15,18-20H,2-3,8-14H2,1H3
InChIKeyZKUQOSOBZKLXNR-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.23
Rot. Bonds4

About 2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (PubChem CID 87702621) has the molecular formula C22H29F3N2O and a molecular weight of 394.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
PubChem CID87702621
Molecular FormulaC22H29F3N2O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESCC1CCCN1CCc1ccc(C2CCC3CN(C(=O)C(F)(F)F)CC32)cc1
InChIInChI=1S/C22H29F3N2O/c1-15-3-2-11-26(15)12-10-16-4-6-17(7-5-16)19-9-8-18-13-27(14-20(18)19)21(28)22(23,24)25/h4-7,15,18-20H,2-3,8-14H2,1H3
InChIKeyZKUQOSOBZKLXNR-UHFFFAOYSA-N
XLogP4.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (CID 87702621) is 2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is CC1CCCN1CCc1ccc(C2CCC3CN(C(=O)C(F)(F)F)CC32)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The InChIKey is ZKUQOSOBZKLXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O/c1-15-3-2-11-26(15)12-10-16-4-6-17(7-5-16)19-9-8-18-13-27(14-20(18)19)21(28)22(23,24)25/h4-7,15,18-20H,2-3,8-14H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone has a molecular weight of 394.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 87702621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).