2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide

C18H28F2N4O2 — CID 166271900

IUPAC2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide
SMILESO=C(N[C@@H]1CCC[C@@H]1N1CCNCC1)C(=O)N1C[C@H]2CCC(F)(F)[C@H]2C1
InChIInChI=1S/C18H28F2N4O2/c19-18(20)5-4-12-10-24(11-13(12)18)17(26)16(25)22-14-2-1-3-15(14)23-8-6-21-7-9-23/h12-15,21H,1-11H2,(H,22,25)/t12-,13+,14-,15+/m1/s1
InChIKeyKUHSUUCYKWLVRV-BARDWOONSA-N
MW370.44 g/mol
LogP0.43
Rot. Bonds2

About 2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide

2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide (PubChem CID 166271900) has the molecular formula C18H28F2N4O2 and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide
PubChem CID166271900
Molecular FormulaC18H28F2N4O2
Molecular Weight370.44 g/mol
Exact Mass370.22
IUPAC Name2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide
SMILESO=C(N[C@@H]1CCC[C@@H]1N1CCNCC1)C(=O)N1C[C@H]2CCC(F)(F)[C@H]2C1
InChIInChI=1S/C18H28F2N4O2/c19-18(20)5-4-12-10-24(11-13(12)18)17(26)16(25)22-14-2-1-3-15(14)23-8-6-21-7-9-23/h12-15,21H,1-11H2,(H,22,25)/t12-,13+,14-,15+/m1/s1
InChIKeyKUHSUUCYKWLVRV-BARDWOONSA-N
XLogP0.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide?
The IUPAC name of 2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide (CID 166271900) is 2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide.
What is the SMILES notation for 2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide?
The canonical SMILES for 2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide is O=C(N[C@@H]1CCC[C@@H]1N1CCNCC1)C(=O)N1C[C@H]2CCC(F)(F)[C@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide?
The InChIKey is KUHSUUCYKWLVRV-BARDWOONSA-N. The full InChI is InChI=1S/C18H28F2N4O2/c19-18(20)5-4-12-10-24(11-13(12)18)17(26)16(25)22-14-2-1-3-15(14)23-8-6-21-7-9-23/h12-15,21H,1-11H2,(H,22,25)/t12-,13+,14-,15+/m1/s1.
What are the key properties of 2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide?
2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide has a molecular weight of 370.44 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide is sourced from PubChem (CID 166271900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).