2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid

C22H27F4N9O3 — CID 139536677

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCn1nnc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN9O.C2HF3O2/c1-19(2)9-13(16(21)20(3,4)28-19)23-18-22-10-14(24-26-18)12-7-6-11(8-15(12)31)17-25-29-30(5)27-17;3-2(4,5)1(6)7/h6-8,10,13,16,28,31H,9H2,1-5H3,(H,22,23,26);(H,6,7)/t13-,16-;/m0./s1
InChIKeyLBXOJGVOHRLYPL-LINSIKMZSA-N
MW541.51 g/mol
LogP2.74
Rot. Bonds4

About 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139536677) has the molecular formula C22H27F4N9O3 and a molecular weight of 541.51 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-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139536677
Molecular FormulaC22H27F4N9O3
Molecular Weight541.51 g/mol
Exact Mass541.22
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCn1nnc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN9O.C2HF3O2/c1-19(2)9-13(16(21)20(3,4)28-19)23-18-22-10-14(24-26-18)12-7-6-11(8-15(12)31)17-25-29-30(5)27-17;3-2(4,5)1(6)7/h6-8,10,13,16,28,31H,9H2,1-5H3,(H,22,23,26);(H,6,7)/t13-,16-;/m0./s1
InChIKeyLBXOJGVOHRLYPL-LINSIKMZSA-N
XLogP2.74
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
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-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid (CID 139536677) is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid.
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-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
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-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid is Cn1nnc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)n1.O=C(O)C(F)(F)F.
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-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is LBXOJGVOHRLYPL-LINSIKMZSA-N. The full InChI is InChI=1S/C20H26FN9O.C2HF3O2/c1-19(2)9-13(16(21)20(3,4)28-19)23-18-22-10-14(24-26-18)12-7-6-11(8-15(12)31)17-25-29-30(5)27-17;3-2(4,5)1(6)7/h6-8,10,13,16,28,31H,9H2,1-5H3,(H,22,23,26);(H,6,7)/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-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 541.51 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 11 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-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139536677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).