2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide

C14H14F3N3O3 — CID 99823011

IUPAC2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
SMILESCc1noc([C@@H](NC(=O)c2cc(F)c(F)c(O)c2F)C(C)C)n1
InChIInChI=1S/C14H14F3N3O3/c1-5(2)11(14-18-6(3)20-23-14)19-13(22)7-4-8(15)10(17)12(21)9(7)16/h4-5,11,21H,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeyLANYNTNDJJMSBN-NSHDSACASA-N
MW329.28 g/mol
LogP2.63
Rot. Bonds4

About 2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide

2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide (PubChem CID 99823011) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide.

Molecular Properties

Compound Name2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
PubChem CID99823011
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
SMILESCc1noc([C@@H](NC(=O)c2cc(F)c(F)c(O)c2F)C(C)C)n1
InChIInChI=1S/C14H14F3N3O3/c1-5(2)11(14-18-6(3)20-23-14)19-13(22)7-4-8(15)10(17)12(21)9(7)16/h4-5,11,21H,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeyLANYNTNDJJMSBN-NSHDSACASA-N
XLogP2.63
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
The IUPAC name of 2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide (CID 99823011) is 2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide.
What is the SMILES notation for 2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
The canonical SMILES for 2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide is Cc1noc([C@@H](NC(=O)c2cc(F)c(F)c(O)c2F)C(C)C)n1.
What is the InChIKey of 2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
The InChIKey is LANYNTNDJJMSBN-NSHDSACASA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-5(2)11(14-18-6(3)20-23-14)19-13(22)7-4-8(15)10(17)12(21)9(7)16/h4-5,11,21H,1-3H3,(H,19,22)/t11-/m0/s1.
What are the key properties of 2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide?
2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide has a molecular weight of 329.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-3-hydroxy-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide is sourced from PubChem (CID 99823011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).