3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C18H20F4N4O2 — CID 122669510

IUPAC3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC[C@H](CN1CCC[C@@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C18H20F4N4O2/c1-10(9-26-7-3-4-11(26)2)23-16(27)12-5-6-13(14(19)8-12)15-24-17(28-25-15)18(20,21)22/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,23,27)/t10-,11+/m1/s1
InChIKeyJXGNSCIUOHPCHU-MNOVXSKESA-N
MW400.38 g/mol
LogP3.50
Rot. Bonds5

About 3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 122669510) has the molecular formula C18H20F4N4O2 and a molecular weight of 400.38 g/mol. Its IUPAC name is 3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID122669510
Molecular FormulaC18H20F4N4O2
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC Name3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC[C@H](CN1CCC[C@@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1
InChIInChI=1S/C18H20F4N4O2/c1-10(9-26-7-3-4-11(26)2)23-16(27)12-5-6-13(14(19)8-12)15-24-17(28-25-15)18(20,21)22/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,23,27)/t10-,11+/m1/s1
InChIKeyJXGNSCIUOHPCHU-MNOVXSKESA-N
XLogP3.50
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 122669510) is 3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is C[C@H](CN1CCC[C@@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)c(F)c1.
What is the InChIKey of 3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is JXGNSCIUOHPCHU-MNOVXSKESA-N. The full InChI is InChI=1S/C18H20F4N4O2/c1-10(9-26-7-3-4-11(26)2)23-16(27)12-5-6-13(14(19)8-12)15-24-17(28-25-15)18(20,21)22/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,23,27)/t10-,11+/m1/s1.
What are the key properties of 3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 400.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2R)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 122669510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).