1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one

C18H23F3N4O3 — CID 92548054

IUPAC1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOCC(=O)N1C[C@H]2CCc3c(C(F)(F)F)n[nH]c3[C@H]2C1
InChIInChI=1S/C18H23F3N4O3/c19-18(20,21)17-12-4-3-11-8-25(9-13(11)16(12)22-23-17)15(27)10-28-7-6-24-5-1-2-14(24)26/h11,13H,1-10H2,(H,22,23)/t11-,13+/m1/s1
InChIKeyMJNRVMJXXZXORZ-YPMHNXCESA-N
MW400.40 g/mol
LogP1.56
Rot. Bonds5

About 1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one

1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one (PubChem CID 92548054) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
PubChem CID92548054
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOCC(=O)N1C[C@H]2CCc3c(C(F)(F)F)n[nH]c3[C@H]2C1
InChIInChI=1S/C18H23F3N4O3/c19-18(20,21)17-12-4-3-11-8-25(9-13(11)16(12)22-23-17)15(27)10-28-7-6-24-5-1-2-14(24)26/h11,13H,1-10H2,(H,22,23)/t11-,13+/m1/s1
InChIKeyMJNRVMJXXZXORZ-YPMHNXCESA-N
XLogP1.56
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one (CID 92548054) is 1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one is O=C1CCCN1CCOCC(=O)N1C[C@H]2CCc3c(C(F)(F)F)n[nH]c3[C@H]2C1.
What is the InChIKey of 1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
The InChIKey is MJNRVMJXXZXORZ-YPMHNXCESA-N. The full InChI is InChI=1S/C18H23F3N4O3/c19-18(20,21)17-12-4-3-11-8-25(9-13(11)16(12)22-23-17)15(27)10-28-7-6-24-5-1-2-14(24)26/h11,13H,1-10H2,(H,22,23)/t11-,13+/m1/s1.
What are the key properties of 1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one has a molecular weight of 400.40 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 92548054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).