N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H24BF3N2O5 — CID 174012438

IUPACN-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1(C)C2CC3OB(CNC(=O)C4CC(c5ccccc5OC(F)(F)F)=NO4)OC3C1C2
InChIInChI=1S/C21H24BF3N2O5/c1-20(2)11-7-13(20)18-16(8-11)30-22(31-18)10-26-19(28)17-9-14(27-32-17)12-5-3-4-6-15(12)29-21(23,24)25/h3-6,11,13,16-18H,7-10H2,1-2H3,(H,26,28)
InChIKeyGXPMSTTUZMEIBZ-UHFFFAOYSA-N
MW452.24 g/mol
LogP3.07
Rot. Bonds5

About N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 174012438) has the molecular formula C21H24BF3N2O5 and a molecular weight of 452.24 g/mol. Its IUPAC name is N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID174012438
Molecular FormulaC21H24BF3N2O5
Molecular Weight452.24 g/mol
Exact Mass452.17
IUPAC NameN-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1(C)C2CC3OB(CNC(=O)C4CC(c5ccccc5OC(F)(F)F)=NO4)OC3C1C2
InChIInChI=1S/C21H24BF3N2O5/c1-20(2)11-7-13(20)18-16(8-11)30-22(31-18)10-26-19(28)17-9-14(27-32-17)12-5-3-4-6-15(12)29-21(23,24)25/h3-6,11,13,16-18H,7-10H2,1-2H3,(H,26,28)
InChIKeyGXPMSTTUZMEIBZ-UHFFFAOYSA-N
XLogP3.07
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 174012438) is N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CC1(C)C2CC3OB(CNC(=O)C4CC(c5ccccc5OC(F)(F)F)=NO4)OC3C1C2.
What is the InChIKey of N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is GXPMSTTUZMEIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BF3N2O5/c1-20(2)11-7-13(20)18-16(8-11)30-22(31-18)10-26-19(28)17-9-14(27-32-17)12-5-3-4-6-15(12)29-21(23,24)25/h3-6,11,13,16-18H,7-10H2,1-2H3,(H,26,28).
What are the key properties of N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 452.24 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 174012438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).