N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C20H18F3N9O2 — CID 171355611

IUPACN-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCc1ncc(Cn2cc(CCNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)nn2)c(N)n1
InChIInChI=1S/C20H18F3N9O2/c1-11-26-8-14(16(24)27-11)9-32-10-15(29-31-32)5-6-25-18(33)13-4-2-3-12(7-13)17-28-19(34-30-17)20(21,22)23/h2-4,7-8,10H,5-6,9H2,1H3,(H,25,33)(H2,24,26,27)
InChIKeyGXJOTGXLYWXFGV-UHFFFAOYSA-N
MW473.42 g/mol
LogP2.05
Rot. Bonds7

About N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 171355611) has the molecular formula C20H18F3N9O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID171355611
Molecular FormulaC20H18F3N9O2
Molecular Weight473.42 g/mol
Exact Mass473.15
IUPAC NameN-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCc1ncc(Cn2cc(CCNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)nn2)c(N)n1
InChIInChI=1S/C20H18F3N9O2/c1-11-26-8-14(16(24)27-11)9-32-10-15(29-31-32)5-6-25-18(33)13-4-2-3-12(7-13)17-28-19(34-30-17)20(21,22)23/h2-4,7-8,10H,5-6,9H2,1H3,(H,25,33)(H2,24,26,27)
InChIKeyGXJOTGXLYWXFGV-UHFFFAOYSA-N
XLogP2.05
TPSA150.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 171355611) is N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is Cc1ncc(Cn2cc(CCNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)nn2)c(N)n1.
What is the InChIKey of N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is GXJOTGXLYWXFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N9O2/c1-11-26-8-14(16(24)27-11)9-32-10-15(29-31-32)5-6-25-18(33)13-4-2-3-12(7-13)17-28-19(34-30-17)20(21,22)23/h2-4,7-8,10H,5-6,9H2,1H3,(H,25,33)(H2,24,26,27).
What are the key properties of N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 473.42 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 171355611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).