1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C22H17F8N3O4 — CID 155769209

IUPAC1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)C1CC2CC2([C@@H](c2cc(F)c(C(F)(F)F)cc2F)C2COC2)N1C(=O)c1cc(C(F)(F)F)no1
InChIInChI=1S/C22H17F8N3O4/c23-12-3-11(21(25,26)27)13(24)2-10(12)17(8-6-36-7-8)20-5-9(20)1-14(18(31)34)33(20)19(35)15-4-16(32-37-15)22(28,29)30/h2-4,8-9,14,17H,1,5-7H2,(H2,31,34)/t9?,14?,17-,20?/m1/s1
InChIKeyUJCWUPZOJJYGRD-FVEBGECFSA-N
MW539.38 g/mol
LogP3.88
Rot. Bonds5

About 1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 155769209) has the molecular formula C22H17F8N3O4 and a molecular weight of 539.38 g/mol. Its IUPAC name is 1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID155769209
Molecular FormulaC22H17F8N3O4
Molecular Weight539.38 g/mol
Exact Mass539.11
IUPAC Name1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)C1CC2CC2([C@@H](c2cc(F)c(C(F)(F)F)cc2F)C2COC2)N1C(=O)c1cc(C(F)(F)F)no1
InChIInChI=1S/C22H17F8N3O4/c23-12-3-11(21(25,26)27)13(24)2-10(12)17(8-6-36-7-8)20-5-9(20)1-14(18(31)34)33(20)19(35)15-4-16(32-37-15)22(28,29)30/h2-4,8-9,14,17H,1,5-7H2,(H2,31,34)/t9?,14?,17-,20?/m1/s1
InChIKeyUJCWUPZOJJYGRD-FVEBGECFSA-N
XLogP3.88
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 155769209) is 1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is NC(=O)C1CC2CC2([C@@H](c2cc(F)c(C(F)(F)F)cc2F)C2COC2)N1C(=O)c1cc(C(F)(F)F)no1.
What is the InChIKey of 1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UJCWUPZOJJYGRD-FVEBGECFSA-N. The full InChI is InChI=1S/C22H17F8N3O4/c23-12-3-11(21(25,26)27)13(24)2-10(12)17(8-6-36-7-8)20-5-9(20)1-14(18(31)34)33(20)19(35)15-4-16(32-37-15)22(28,29)30/h2-4,8-9,14,17H,1,5-7H2,(H2,31,34)/t9?,14?,17-,20?/m1/s1.
What are the key properties of 1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 539.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[2,5-difluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-2-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 155769209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).