4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C24H28F7N3O6S — CID 155852514

IUPAC4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCOCC3(CN(Cc4ccc(F)cc4)CCO3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN3O2S.2C2HF3O2/c1-16-22-19(12-27-16)11-24-6-8-25-15-20(14-24)13-23(7-9-26-20)10-17-2-4-18(21)5-3-17;2*3-2(4,5)1(6)7/h2-5,12H,6-11,13-15H2,1H3;2*(H,6,7)
InChIKeyNTIICYRPZOLLHY-UHFFFAOYSA-N
MW619.56 g/mol
LogP3.96
Rot. Bonds4

About 4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852514) has the molecular formula C24H28F7N3O6S and a molecular weight of 619.56 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155852514
Molecular FormulaC24H28F7N3O6S
Molecular Weight619.56 g/mol
Exact Mass619.16
IUPAC Name4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCOCC3(CN(Cc4ccc(F)cc4)CCO3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN3O2S.2C2HF3O2/c1-16-22-19(12-27-16)11-24-6-8-25-15-20(14-24)13-23(7-9-26-20)10-17-2-4-18(21)5-3-17;2*3-2(4,5)1(6)7/h2-5,12H,6-11,13-15H2,1H3;2*(H,6,7)
InChIKeyNTIICYRPZOLLHY-UHFFFAOYSA-N
XLogP3.96
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155852514) is 4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCOCC3(CN(Cc4ccc(F)cc4)CCO3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NTIICYRPZOLLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S.2C2HF3O2/c1-16-22-19(12-27-16)11-24-6-8-25-15-20(14-24)13-23(7-9-26-20)10-17-2-4-18(21)5-3-17;2*3-2(4,5)1(6)7/h2-5,12H,6-11,13-15H2,1H3;2*(H,6,7).
What are the key properties of 4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 619.56 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).