2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C19H19F4N3O3S — CID 155842518

IUPAC2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC2(CCN(Cc3nccs3)C2)CN1c1cccc(F)c1
InChIInChI=1S/C17H18FN3OS.C2HF3O2/c18-13-2-1-3-14(8-13)21-12-17(9-16(21)22)4-6-20(11-17)10-15-19-5-7-23-15;3-2(4,5)1(6)7/h1-3,5,7-8H,4,6,9-12H2;(H,6,7)
InChIKeyPMNQQOYQOWXSBN-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.54
Rot. Bonds3

About 2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155842518) has the molecular formula C19H19F4N3O3S and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155842518
Molecular FormulaC19H19F4N3O3S
Molecular Weight445.44 g/mol
Exact Mass445.11
IUPAC Name2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC2(CCN(Cc3nccs3)C2)CN1c1cccc(F)c1
InChIInChI=1S/C17H18FN3OS.C2HF3O2/c18-13-2-1-3-14(8-13)21-12-17(9-16(21)22)4-6-20(11-17)10-15-19-5-7-23-15;3-2(4,5)1(6)7/h1-3,5,7-8H,4,6,9-12H2;(H,6,7)
InChIKeyPMNQQOYQOWXSBN-UHFFFAOYSA-N
XLogP3.54
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155842518) is 2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC2(CCN(Cc3nccs3)C2)CN1c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is PMNQQOYQOWXSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS.C2HF3O2/c18-13-2-1-3-14(8-13)21-12-17(9-16(21)22)4-6-20(11-17)10-15-19-5-7-23-15;3-2(4,5)1(6)7/h1-3,5,7-8H,4,6,9-12H2;(H,6,7).
What are the key properties of 2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 445.44 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).