N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane

C24H34F3N3O2 — CID 145400516

IUPACN-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane
SMILESCC.CC.Cc1noc(C)c1-c1ccc(C2CC2N(CC2CNC2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O2.2C2H6/c1-11-18(12(2)28-25-11)15-5-3-14(4-6-15)16-7-17(16)26(10-13-8-24-9-13)19(27)20(21,22)23;2*1-2/h3-6,13,16-17,24H,7-10H2,1-2H3;2*1-2H3
InChIKeyVCEOAWXWDJPXSM-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.48
Rot. Bonds5

About N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane

N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane (PubChem CID 145400516) has the molecular formula C24H34F3N3O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane
PubChem CID145400516
Molecular FormulaC24H34F3N3O2
Molecular Weight453.55 g/mol
Exact Mass453.26
IUPAC NameN-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane
SMILESCC.CC.Cc1noc(C)c1-c1ccc(C2CC2N(CC2CNC2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O2.2C2H6/c1-11-18(12(2)28-25-11)15-5-3-14(4-6-15)16-7-17(16)26(10-13-8-24-9-13)19(27)20(21,22)23;2*1-2/h3-6,13,16-17,24H,7-10H2,1-2H3;2*1-2H3
InChIKeyVCEOAWXWDJPXSM-UHFFFAOYSA-N
XLogP5.48
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane?
The IUPAC name of N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane (CID 145400516) is N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane?
The canonical SMILES for N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane is CC.CC.Cc1noc(C)c1-c1ccc(C2CC2N(CC2CNC2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane?
The InChIKey is VCEOAWXWDJPXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2.2C2H6/c1-11-18(12(2)28-25-11)15-5-3-14(4-6-15)16-7-17(16)26(10-13-8-24-9-13)19(27)20(21,22)23;2*1-2/h3-6,13,16-17,24H,7-10H2,1-2H3;2*1-2H3.
What are the key properties of N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane?
N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane has a molecular weight of 453.55 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-N-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]-2,2,2-trifluoroacetamide;ethane is sourced from PubChem (CID 145400516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).