2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone

C18H14F4N2O2S — CID 67315230

IUPAC2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)s1)N1C[C@@H]2C[C@H]1CN2c1ccc(F)cc1
InChIInChI=1S/C18H14F4N2O2S/c19-10-1-3-11(4-2-10)23-8-13-7-12(23)9-24(13)17(26)15-6-5-14(27-15)16(25)18(20,21)22/h1-6,12-13H,7-9H2/t12-,13-/m0/s1
InChIKeyRUHYGSPJDNZWOW-STQMWFEESA-N
MW398.38 g/mol
LogP3.74
Rot. Bonds3

About 2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone

2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone (PubChem CID 67315230) has the molecular formula C18H14F4N2O2S and a molecular weight of 398.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone
PubChem CID67315230
Molecular FormulaC18H14F4N2O2S
Molecular Weight398.38 g/mol
Exact Mass398.07
IUPAC Name2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)s1)N1C[C@@H]2C[C@H]1CN2c1ccc(F)cc1
InChIInChI=1S/C18H14F4N2O2S/c19-10-1-3-11(4-2-10)23-8-13-7-12(23)9-24(13)17(26)15-6-5-14(27-15)16(25)18(20,21)22/h1-6,12-13H,7-9H2/t12-,13-/m0/s1
InChIKeyRUHYGSPJDNZWOW-STQMWFEESA-N
XLogP3.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone (CID 67315230) is 2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone is O=C(c1ccc(C(=O)C(F)(F)F)s1)N1C[C@@H]2C[C@H]1CN2c1ccc(F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is RUHYGSPJDNZWOW-STQMWFEESA-N. The full InChI is InChI=1S/C18H14F4N2O2S/c19-10-1-3-11(4-2-10)23-8-13-7-12(23)9-24(13)17(26)15-6-5-14(27-15)16(25)18(20,21)22/h1-6,12-13H,7-9H2/t12-,13-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 398.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 67315230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).