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

C22H33FN2 — CID 24966055

IUPAC2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC1CCCN1CCc1ccc(C2CCC3CN(CCF)CC32)cc1
InChIInChI=1S/C22H33FN2/c1-17-3-2-12-25(17)13-10-18-4-6-19(7-5-18)21-9-8-20-15-24(14-11-23)16-22(20)21/h4-7,17,20-22H,2-3,8-16H2,1H3
InChIKeyNDULWJZFXYJUGE-UHFFFAOYSA-N
MW344.52 g/mol
LogP4.11
Rot. Bonds6

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

2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 24966055) has the molecular formula C22H33FN2 and a molecular weight of 344.52 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID24966055
Molecular FormulaC22H33FN2
Molecular Weight344.52 g/mol
Exact Mass344.26
IUPAC Name2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC1CCCN1CCc1ccc(C2CCC3CN(CCF)CC32)cc1
InChIInChI=1S/C22H33FN2/c1-17-3-2-12-25(17)13-10-18-4-6-19(7-5-18)21-9-8-20-15-24(14-11-23)16-22(20)21/h4-7,17,20-22H,2-3,8-16H2,1H3
InChIKeyNDULWJZFXYJUGE-UHFFFAOYSA-N
XLogP4.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 24966055) is 2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CC1CCCN1CCc1ccc(C2CCC3CN(CCF)CC32)cc1.
What is the InChIKey of 2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is NDULWJZFXYJUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2/c1-17-3-2-12-25(17)13-10-18-4-6-19(7-5-18)21-9-8-20-15-24(14-11-23)16-22(20)21/h4-7,17,20-22H,2-3,8-16H2,1H3.
What are the key properties of 2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 344.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 24966055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).