4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide

C22H22F2N4O3 — CID 110130135

IUPAC4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCN(C(=O)c1nonc1N)[C@H]1CCO[C@@H](c2ccc(-c3cc(F)cc(F)c3)cc2)C1
InChIInChI=1S/C22H22F2N4O3/c1-2-28(22(29)20-21(25)27-31-26-20)18-7-8-30-19(12-18)14-5-3-13(4-6-14)15-9-16(23)11-17(24)10-15/h3-6,9-11,18-19H,2,7-8,12H2,1H3,(H2,25,27)/t18-,19+/m0/s1
InChIKeyUMUMUBBFYRGKOJ-RBUKOAKNSA-N
MW428.44 g/mol
LogP3.98
Rot. Bonds5

About 4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 110130135) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID110130135
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCN(C(=O)c1nonc1N)[C@H]1CCO[C@@H](c2ccc(-c3cc(F)cc(F)c3)cc2)C1
InChIInChI=1S/C22H22F2N4O3/c1-2-28(22(29)20-21(25)27-31-26-20)18-7-8-30-19(12-18)14-5-3-13(4-6-14)15-9-16(23)11-17(24)10-15/h3-6,9-11,18-19H,2,7-8,12H2,1H3,(H2,25,27)/t18-,19+/m0/s1
InChIKeyUMUMUBBFYRGKOJ-RBUKOAKNSA-N
XLogP3.98
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 110130135) is 4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide is CCN(C(=O)c1nonc1N)[C@H]1CCO[C@@H](c2ccc(-c3cc(F)cc(F)c3)cc2)C1.
What is the InChIKey of 4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is UMUMUBBFYRGKOJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-2-28(22(29)20-21(25)27-31-26-20)18-7-8-30-19(12-18)14-5-3-13(4-6-14)15-9-16(23)11-17(24)10-15/h3-6,9-11,18-19H,2,7-8,12H2,1H3,(H2,25,27)/t18-,19+/m0/s1.
What are the key properties of 4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 110130135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).