2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid

C22H24F4N2O5S — CID 11670615

IUPAC2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1cc(F)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN2O3S.C2HF3O2/c21-16-1-2-18-14(9-16)3-8-26-20(18)4-6-23(7-5-20)11-15(19(24)25)10-17-12-27-13-22-17;3-2(4,5)1(6)7/h1-2,9,12-13,15H,3-8,10-11H2,(H,24,25);(H,6,7)
InChIKeyGVPZRPBYFYHAJA-UHFFFAOYSA-N
MW504.50 g/mol
LogP3.72
Rot. Bonds5

About 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid

2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 11670615) has the molecular formula C22H24F4N2O5S and a molecular weight of 504.50 g/mol. Its IUPAC name is 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID11670615
Molecular FormulaC22H24F4N2O5S
Molecular Weight504.50 g/mol
Exact Mass504.13
IUPAC Name2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1cc(F)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN2O3S.C2HF3O2/c21-16-1-2-18-14(9-16)3-8-26-20(18)4-6-23(7-5-20)11-15(19(24)25)10-17-12-27-13-22-17;3-2(4,5)1(6)7/h1-2,9,12-13,15H,3-8,10-11H2,(H,24,25);(H,6,7)
InChIKeyGVPZRPBYFYHAJA-UHFFFAOYSA-N
XLogP3.72
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 11670615) is 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1cc(F)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GVPZRPBYFYHAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S.C2HF3O2/c21-16-1-2-18-14(9-16)3-8-26-20(18)4-6-23(7-5-20)11-15(19(24)25)10-17-12-27-13-22-17;3-2(4,5)1(6)7/h1-2,9,12-13,15H,3-8,10-11H2,(H,24,25);(H,6,7).
What are the key properties of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 504.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11670615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).