11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C18H21F4N5O3S — CID 118745237

IUPAC11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESFc1cccnc1N1CCOCC2(CCCN(c3nncs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN5OS.C2HF3O2/c17-13-3-1-5-18-14(13)21-7-8-23-11-16(9-21)4-2-6-22(10-16)15-20-19-12-24-15;3-2(4,5)1(6)7/h1,3,5,12H,2,4,6-11H2;(H,6,7)
InChIKeyKSXNBHGYQCJXDQ-UHFFFAOYSA-N
MW463.46 g/mol
LogP2.83
Rot. Bonds2

About 11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118745237) has the molecular formula C18H21F4N5O3S and a molecular weight of 463.46 g/mol. Its IUPAC name is 11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118745237
Molecular FormulaC18H21F4N5O3S
Molecular Weight463.46 g/mol
Exact Mass463.13
IUPAC Name11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESFc1cccnc1N1CCOCC2(CCCN(c3nncs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN5OS.C2HF3O2/c17-13-3-1-5-18-14(13)21-7-8-23-11-16(9-21)4-2-6-22(10-16)15-20-19-12-24-15;3-2(4,5)1(6)7/h1,3,5,12H,2,4,6-11H2;(H,6,7)
InChIKeyKSXNBHGYQCJXDQ-UHFFFAOYSA-N
XLogP2.83
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118745237) is 11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is Fc1cccnc1N1CCOCC2(CCCN(c3nncs3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is KSXNBHGYQCJXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5OS.C2HF3O2/c17-13-3-1-5-18-14(13)21-7-8-23-11-16(9-21)4-2-6-22(10-16)15-20-19-12-24-15;3-2(4,5)1(6)7/h1,3,5,12H,2,4,6-11H2;(H,6,7).
What are the key properties of 11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 463.46 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-fluoro-2-pyridinyl)-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).