1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C14H22F3N3O — CID 102892506

IUPAC1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(C1NCC2CCCC21)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H22F3N3O/c15-14(16,17)9-19-4-6-20(7-5-19)13(21)12-11-3-1-2-10(11)8-18-12/h10-12,18H,1-9H2
InChIKeyXFLAPJLMPJSTAR-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.08
Rot. Bonds2

About 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 102892506) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID102892506
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(C1NCC2CCCC21)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H22F3N3O/c15-14(16,17)9-19-4-6-20(7-5-19)13(21)12-11-3-1-2-10(11)8-18-12/h10-12,18H,1-9H2
InChIKeyXFLAPJLMPJSTAR-UHFFFAOYSA-N
XLogP1.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 102892506) is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is O=C(C1NCC2CCCC21)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is XFLAPJLMPJSTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c15-14(16,17)9-19-4-6-20(7-5-19)13(21)12-11-3-1-2-10(11)8-18-12/h10-12,18H,1-9H2.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 305.34 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 102892506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).