ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate

C22H26F3N5O4 — CID 166099134

IUPACethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(C)=O)c(C)n2)C1
InChIInChI=1S/C22H26F3N5O4/c1-4-33-19(32)12-30-9-5-6-16(11-30)27-21-26-13(2)20(28-29-21)17-8-7-15(22(23,24)25)10-18(17)34-14(3)31/h7-8,10,16H,4-6,9,11-12H2,1-3H3,(H,26,27,29)/t16-/m1/s1
InChIKeyJLYPESARELPZCY-MRXNPFEDSA-N
MW481.48 g/mol
LogP3.23
Rot. Bonds7

About ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate

ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate (PubChem CID 166099134) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate
PubChem CID166099134
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Nameethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(C)=O)c(C)n2)C1
InChIInChI=1S/C22H26F3N5O4/c1-4-33-19(32)12-30-9-5-6-16(11-30)27-21-26-13(2)20(28-29-21)17-8-7-15(22(23,24)25)10-18(17)34-14(3)31/h7-8,10,16H,4-6,9,11-12H2,1-3H3,(H,26,27,29)/t16-/m1/s1
InChIKeyJLYPESARELPZCY-MRXNPFEDSA-N
XLogP3.23
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate (CID 166099134) is ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate is CCOC(=O)CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(C)=O)c(C)n2)C1.
What is the InChIKey of ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate?
The InChIKey is JLYPESARELPZCY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-4-33-19(32)12-30-9-5-6-16(11-30)27-21-26-13(2)20(28-29-21)17-8-7-15(22(23,24)25)10-18(17)34-14(3)31/h7-8,10,16H,4-6,9,11-12H2,1-3H3,(H,26,27,29)/t16-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate?
ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate has a molecular weight of 481.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 166099134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).