[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate

C22H23F4N7O2S — CID 139536964

IUPAC[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncns4)cc3OC(=O)C(F)(F)F)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C22H23F4N7O2S/c1-20(2)8-13(16(23)21(3,4)33-20)30-19-27-9-14(31-32-19)12-6-5-11(17-28-10-29-36-17)7-15(12)35-18(34)22(24,25)26/h5-7,9-10,13,16,33H,8H2,1-4H3,(H,27,30,32)/t13-,16-/m0/s1
InChIKeyBFGHROMVVVGHJB-BBRMVZONSA-N
MW525.53 g/mol
LogP4.19
Rot. Bonds5

About [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate

[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139536964) has the molecular formula C22H23F4N7O2S and a molecular weight of 525.53 g/mol. Its IUPAC name is [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID139536964
Molecular FormulaC22H23F4N7O2S
Molecular Weight525.53 g/mol
Exact Mass525.16
IUPAC Name[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncns4)cc3OC(=O)C(F)(F)F)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C22H23F4N7O2S/c1-20(2)8-13(16(23)21(3,4)33-20)30-19-27-9-14(31-32-19)12-6-5-11(17-28-10-29-36-17)7-15(12)35-18(34)22(24,25)26/h5-7,9-10,13,16,33H,8H2,1-4H3,(H,27,30,32)/t13-,16-/m0/s1
InChIKeyBFGHROMVVVGHJB-BBRMVZONSA-N
XLogP4.19
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate (CID 139536964) is [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate is CC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncns4)cc3OC(=O)C(F)(F)F)nn2)[C@H](F)C(C)(C)N1.
What is the InChIKey of [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is BFGHROMVVVGHJB-BBRMVZONSA-N. The full InChI is InChI=1S/C22H23F4N7O2S/c1-20(2)8-13(16(23)21(3,4)33-20)30-19-27-9-14(31-32-19)12-6-5-11(17-28-10-29-36-17)7-15(12)35-18(34)22(24,25)26/h5-7,9-10,13,16,33H,8H2,1-4H3,(H,27,30,32)/t13-,16-/m0/s1.
What are the key properties of [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 525.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139536964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).