N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide

C22H17FN4O3 — CID 175682345

IUPACN-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide
SMILESCc1ccc(-c2noc([C@H]3C[C@@H]3F)n2)cc1NC(=O)c1cnc(-c2ccccc2)o1
InChIInChI=1S/C22H17FN4O3/c1-12-7-8-14(19-26-22(30-27-19)15-10-16(15)23)9-17(12)25-20(28)18-11-24-21(29-18)13-5-3-2-4-6-13/h2-9,11,15-16H,10H2,1H3,(H,25,28)/t15-,16-/m0/s1
InChIKeyQGKLZFJDORDYNX-HOTGVXAUSA-N
MW404.40 g/mol
LogP4.78
Rot. Bonds5

About N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide

N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide (PubChem CID 175682345) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide
PubChem CID175682345
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC NameN-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide
SMILESCc1ccc(-c2noc([C@H]3C[C@@H]3F)n2)cc1NC(=O)c1cnc(-c2ccccc2)o1
InChIInChI=1S/C22H17FN4O3/c1-12-7-8-14(19-26-22(30-27-19)15-10-16(15)23)9-17(12)25-20(28)18-11-24-21(29-18)13-5-3-2-4-6-13/h2-9,11,15-16H,10H2,1H3,(H,25,28)/t15-,16-/m0/s1
InChIKeyQGKLZFJDORDYNX-HOTGVXAUSA-N
XLogP4.78
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide (CID 175682345) is N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide is Cc1ccc(-c2noc([C@H]3C[C@@H]3F)n2)cc1NC(=O)c1cnc(-c2ccccc2)o1.
What is the InChIKey of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide?
The InChIKey is QGKLZFJDORDYNX-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H17FN4O3/c1-12-7-8-14(19-26-22(30-27-19)15-10-16(15)23)9-17(12)25-20(28)18-11-24-21(29-18)13-5-3-2-4-6-13/h2-9,11,15-16H,10H2,1H3,(H,25,28)/t15-,16-/m0/s1.
What are the key properties of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide?
N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 175682345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).