2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

C24H29F4N3O4 — CID 170720250

IUPAC2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
SMILESCCC1(CC)CN(c2nc(C(=O)Nc3ccc(OC4CCCOC4)c(F)c3)c(CC(F)(F)F)o2)C1
InChIInChI=1S/C24H29F4N3O4/c1-3-23(4-2)13-31(14-23)22-30-20(19(35-22)11-24(26,27)28)21(32)29-15-7-8-18(17(25)10-15)34-16-6-5-9-33-12-16/h7-8,10,16H,3-6,9,11-14H2,1-2H3,(H,29,32)
InChIKeyHNZHJUYXAPIXON-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.36
Rot. Bonds8

About 2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720250) has the molecular formula C24H29F4N3O4 and a molecular weight of 499.51 g/mol. Its IUPAC name is 2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
PubChem CID170720250
Molecular FormulaC24H29F4N3O4
Molecular Weight499.51 g/mol
Exact Mass499.21
IUPAC Name2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
SMILESCCC1(CC)CN(c2nc(C(=O)Nc3ccc(OC4CCCOC4)c(F)c3)c(CC(F)(F)F)o2)C1
InChIInChI=1S/C24H29F4N3O4/c1-3-23(4-2)13-31(14-23)22-30-20(19(35-22)11-24(26,27)28)21(32)29-15-7-8-18(17(25)10-15)34-16-6-5-9-33-12-16/h7-8,10,16H,3-6,9,11-14H2,1-2H3,(H,29,32)
InChIKeyHNZHJUYXAPIXON-UHFFFAOYSA-N
XLogP5.36
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720250) is 2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is CCC1(CC)CN(c2nc(C(=O)Nc3ccc(OC4CCCOC4)c(F)c3)c(CC(F)(F)F)o2)C1.
What is the InChIKey of 2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is HNZHJUYXAPIXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N3O4/c1-3-23(4-2)13-31(14-23)22-30-20(19(35-22)11-24(26,27)28)21(32)29-15-7-8-18(17(25)10-15)34-16-6-5-9-33-12-16/h7-8,10,16H,3-6,9,11-14H2,1-2H3,(H,29,32).
What are the key properties of 2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 499.51 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethylazetidin-1-yl)-N-[3-fluoro-4-(oxan-3-yloxy)phenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).