trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide

C13H11F2N3O3 — CID 164634984

IUPACtrans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1noc(=O)[nH]1)[C@H]1C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C13H11F2N3O3/c14-6-1-2-7(10(15)3-6)8-4-9(8)12(19)16-5-11-17-13(20)21-18-11/h1-3,8-9H,4-5H2,(H,16,19)(H,17,18,20)/t8-,9+/m1/s1
InChIKeyGBHQQUGWBAQKJX-BDAKNGLRSA-N
MW295.25 g/mol
LogP1.06
Rot. Bonds4

About trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 164634984) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide
PubChem CID164634984
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Nametrans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1noc(=O)[nH]1)[C@H]1C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C13H11F2N3O3/c14-6-1-2-7(10(15)3-6)8-4-9(8)12(19)16-5-11-17-13(20)21-18-11/h1-3,8-9H,4-5H2,(H,16,19)(H,17,18,20)/t8-,9+/m1/s1
InChIKeyGBHQQUGWBAQKJX-BDAKNGLRSA-N
XLogP1.06
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide (CID 164634984) is trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide is O=C(NCc1noc(=O)[nH]1)[C@H]1C[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is GBHQQUGWBAQKJX-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c14-6-1-2-7(10(15)3-6)8-4-9(8)12(19)16-5-11-17-13(20)21-18-11/h1-3,8-9H,4-5H2,(H,16,19)(H,17,18,20)/t8-,9+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 295.25 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164634984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).