2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

C13H15F3N2O2 — CID 83206148

IUPAC2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1cc2c(c1)C(=O)CCCC2)NCC(F)(F)F
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)8-17-12(20)7-18-5-9-3-1-2-4-11(19)10(9)6-18/h5-6H,1-4,7-8H2,(H,17,20)
InChIKeyOVRXNWRZKNCNGZ-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.08
Rot. Bonds3

About 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 83206148) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID83206148
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1cc2c(c1)C(=O)CCCC2)NCC(F)(F)F
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)8-17-12(20)7-18-5-9-3-1-2-4-11(19)10(9)6-18/h5-6H,1-4,7-8H2,(H,17,20)
InChIKeyOVRXNWRZKNCNGZ-UHFFFAOYSA-N
XLogP2.08
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 83206148) is 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cn1cc2c(c1)C(=O)CCCC2)NCC(F)(F)F.
What is the InChIKey of 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OVRXNWRZKNCNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-13(15,16)8-17-12(20)7-18-5-9-3-1-2-4-11(19)10(9)6-18/h5-6H,1-4,7-8H2,(H,17,20).
What are the key properties of 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 288.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 83206148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).