N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide

C22H27F2N3O5 — CID 170720226

IUPACN-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CC(CC)(OC)C2)nc1C(=O)Nc1cc(F)c(OC2CCOC2)c(F)c1
InChIInChI=1S/C22H27F2N3O5/c1-4-17-18(26-21(32-17)27-11-22(5-2,12-27)29-3)20(28)25-13-8-15(23)19(16(24)9-13)31-14-6-7-30-10-14/h8-9,14H,4-7,10-12H2,1-3H3,(H,25,28)
InChIKeyVYBPAAJXDPJCIH-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.55
Rot. Bonds8

About N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide

N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide (PubChem CID 170720226) has the molecular formula C22H27F2N3O5 and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide
PubChem CID170720226
Molecular FormulaC22H27F2N3O5
Molecular Weight451.47 g/mol
Exact Mass451.19
IUPAC NameN-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CC(CC)(OC)C2)nc1C(=O)Nc1cc(F)c(OC2CCOC2)c(F)c1
InChIInChI=1S/C22H27F2N3O5/c1-4-17-18(26-21(32-17)27-11-22(5-2,12-27)29-3)20(28)25-13-8-15(23)19(16(24)9-13)31-14-6-7-30-10-14/h8-9,14H,4-7,10-12H2,1-3H3,(H,25,28)
InChIKeyVYBPAAJXDPJCIH-UHFFFAOYSA-N
XLogP3.55
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide (CID 170720226) is N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide is CCc1oc(N2CC(CC)(OC)C2)nc1C(=O)Nc1cc(F)c(OC2CCOC2)c(F)c1.
What is the InChIKey of N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is VYBPAAJXDPJCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O5/c1-4-17-18(26-21(32-17)27-11-22(5-2,12-27)29-3)20(28)25-13-8-15(23)19(16(24)9-13)31-14-6-7-30-10-14/h8-9,14H,4-7,10-12H2,1-3H3,(H,25,28).
What are the key properties of N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide?
N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-(oxolan-3-yloxy)phenyl]-5-ethyl-2-(3-ethyl-3-methoxyazetidin-1-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).