3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

C19H17F4N4O3+ — CID 163993179

IUPAC3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1nc([C@@H](C)NC(=O)c2cc(-c3ccc(F)c[nH+]3)cc(C(O)C(F)(F)F)c2)no1
InChIInChI=1S/C19H16F4N4O3/c1-9(17-26-10(2)30-27-17)25-18(29)13-6-11(15-4-3-14(20)8-24-15)5-12(7-13)16(28)19(21,22)23/h3-9,16,28H,1-2H3,(H,25,29)/p+1/t9-,16?/m1/s1
InChIKeyUCKPHSCKUPNEMF-MGFKIWBESA-O
MW425.36 g/mol
LogP3.08
Rot. Bonds5

About 3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 163993179) has the molecular formula C19H17F4N4O3+ and a molecular weight of 425.36 g/mol. Its IUPAC name is 3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID163993179
Molecular FormulaC19H17F4N4O3+
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1nc([C@@H](C)NC(=O)c2cc(-c3ccc(F)c[nH+]3)cc(C(O)C(F)(F)F)c2)no1
InChIInChI=1S/C19H16F4N4O3/c1-9(17-26-10(2)30-27-17)25-18(29)13-6-11(15-4-3-14(20)8-24-15)5-12(7-13)16(28)19(21,22)23/h3-9,16,28H,1-2H3,(H,25,29)/p+1/t9-,16?/m1/s1
InChIKeyUCKPHSCKUPNEMF-MGFKIWBESA-O
XLogP3.08
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of 3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 163993179) is 3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for 3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for 3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is Cc1nc([C@@H](C)NC(=O)c2cc(-c3ccc(F)c[nH+]3)cc(C(O)C(F)(F)F)c2)no1.
What is the InChIKey of 3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is UCKPHSCKUPNEMF-MGFKIWBESA-O. The full InChI is InChI=1S/C19H16F4N4O3/c1-9(17-26-10(2)30-27-17)25-18(29)13-6-11(15-4-3-14(20)8-24-15)5-12(7-13)16(28)19(21,22)23/h3-9,16,28H,1-2H3,(H,25,29)/p+1/t9-,16?/m1/s1.
What are the key properties of 3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 425.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 163993179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).