N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

C25H28F5N3O5 — CID 170720237

IUPACN-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
SMILESCOCC1(COC)CN(c2nc(C(=O)Nc3cc(F)c(OC4CC5CC5C4)c(F)c3)c(CC(F)(F)F)o2)C1
InChIInChI=1S/C25H28F5N3O5/c1-35-11-24(12-36-2)9-33(10-24)23-32-20(19(38-23)8-25(28,29)30)22(34)31-15-6-17(26)21(18(27)7-15)37-16-4-13-3-14(13)5-16/h6-7,13-14,16H,3-5,8-12H2,1-2H3,(H,31,34)
InChIKeyKTBJMHWYPGFYTL-UHFFFAOYSA-N
MW545.51 g/mol
LogP4.59
Rot. Bonds10

About N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720237) has the molecular formula C25H28F5N3O5 and a molecular weight of 545.51 g/mol. Its IUPAC name is N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
PubChem CID170720237
Molecular FormulaC25H28F5N3O5
Molecular Weight545.51 g/mol
Exact Mass545.19
IUPAC NameN-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
SMILESCOCC1(COC)CN(c2nc(C(=O)Nc3cc(F)c(OC4CC5CC5C4)c(F)c3)c(CC(F)(F)F)o2)C1
InChIInChI=1S/C25H28F5N3O5/c1-35-11-24(12-36-2)9-33(10-24)23-32-20(19(38-23)8-25(28,29)30)22(34)31-15-6-17(26)21(18(27)7-15)37-16-4-13-3-14(13)5-16/h6-7,13-14,16H,3-5,8-12H2,1-2H3,(H,31,34)
InChIKeyKTBJMHWYPGFYTL-UHFFFAOYSA-N
XLogP4.59
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720237) is N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is COCC1(COC)CN(c2nc(C(=O)Nc3cc(F)c(OC4CC5CC5C4)c(F)c3)c(CC(F)(F)F)o2)C1.
What is the InChIKey of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is KTBJMHWYPGFYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N3O5/c1-35-11-24(12-36-2)9-33(10-24)23-32-20(19(38-23)8-25(28,29)30)22(34)31-15-6-17(26)21(18(27)7-15)37-16-4-13-3-14(13)5-16/h6-7,13-14,16H,3-5,8-12H2,1-2H3,(H,31,34).
What are the key properties of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 545.51 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-[3,3-bis(methoxymethyl)azetidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).