8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H24F7N3O5S — CID 118746731

IUPAC8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(N2CCCC3(CN(Cc4nccs4)CCO3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN3OS.2C2HF3O2/c19-15-3-1-4-16(11-15)22-7-2-5-18(14-22)13-21(8-9-23-18)12-17-20-6-10-24-17;2*3-2(4,5)1(6)7/h1,3-4,6,10-11H,2,5,7-9,12-14H2;2*(H,6,7)
InChIKeyBTTSZECOLOMXEG-UHFFFAOYSA-N
MW575.50 g/mol
LogP4.42
Rot. Bonds3

About 8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746731) has the molecular formula C22H24F7N3O5S and a molecular weight of 575.50 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746731
Molecular FormulaC22H24F7N3O5S
Molecular Weight575.50 g/mol
Exact Mass575.13
IUPAC Name8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(N2CCCC3(CN(Cc4nccs4)CCO3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN3OS.2C2HF3O2/c19-15-3-1-4-16(11-15)22-7-2-5-18(14-22)13-21(8-9-23-18)12-17-20-6-10-24-17;2*3-2(4,5)1(6)7/h1,3-4,6,10-11H,2,5,7-9,12-14H2;2*(H,6,7)
InChIKeyBTTSZECOLOMXEG-UHFFFAOYSA-N
XLogP4.42
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746731) is 8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(N2CCCC3(CN(Cc4nccs4)CCO3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BTTSZECOLOMXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS.2C2HF3O2/c19-15-3-1-4-16(11-15)22-7-2-5-18(14-22)13-21(8-9-23-18)12-17-20-6-10-24-17;2*3-2(4,5)1(6)7/h1,3-4,6,10-11H,2,5,7-9,12-14H2;2*(H,6,7).
What are the key properties of 8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.50 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).