N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C24H18F3N5O2 — CID 145083589

IUPACN-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nc2ccccc2o1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C24H18F3N5O2/c25-24(26,27)15-5-3-4-14(12-15)17-8-9-19-21(28-17)32(16-10-11-31(19)13-16)23(33)30-22-29-18-6-1-2-7-20(18)34-22/h1-9,12,16H,10-11,13H2,(H,29,30,33)
InChIKeyDAXUELZAECFAMF-UHFFFAOYSA-N
MW465.44 g/mol
LogP5.54
Rot. Bonds2

About N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 145083589) has the molecular formula C24H18F3N5O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID145083589
Molecular FormulaC24H18F3N5O2
Molecular Weight465.44 g/mol
Exact Mass465.14
IUPAC NameN-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1nc2ccccc2o1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C24H18F3N5O2/c25-24(26,27)15-5-3-4-14(12-15)17-8-9-19-21(28-17)32(16-10-11-31(19)13-16)23(33)30-22-29-18-6-1-2-7-20(18)34-22/h1-9,12,16H,10-11,13H2,(H,29,30,33)
InChIKeyDAXUELZAECFAMF-UHFFFAOYSA-N
XLogP5.54
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(4s)-N-[3-(1,3-Oxazol-5-Yl)phenyl]-7-[3-(Trifluoromethyl)phenyl]-3,4-Dihydro-1,4-Methanopyrido[2,3-B][1,4]diazepine-5(2h)-Carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 145083589) is N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1nc2ccccc2o1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2.
What is the InChIKey of N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is DAXUELZAECFAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2/c25-24(26,27)15-5-3-4-14(12-15)17-8-9-19-21(28-17)32(16-10-11-31(19)13-16)23(33)30-22-29-18-6-1-2-7-20(18)34-22/h1-9,12,16H,10-11,13H2,(H,29,30,33).
What are the key properties of N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 465.44 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 145083589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).