5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole

C29H31F3N8O — CID 123229911

IUPAC5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(N2CCC3C(C2)NC2CCCCC2CN3c2ncc(-c3cccc(-c4nn[nH]n4)c3)o2)cc1
InChIInChI=1S/C29H31F3N8O/c30-29(31,32)21-8-10-22(11-9-21)39-13-12-25-24(17-39)34-23-7-2-1-4-20(23)16-40(25)28-33-15-26(41-28)18-5-3-6-19(14-18)27-35-37-38-36-27/h3,5-6,8-11,14-15,20,23-25,34H,1-2,4,7,12-13,16-17H2,(H,35,36,37,38)
InChIKeyKMJOIQOYUMHYEO-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.16
Rot. Bonds4

About 5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole

5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole (PubChem CID 123229911) has the molecular formula C29H31F3N8O and a molecular weight of 564.62 g/mol. Its IUPAC name is 5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole
PubChem CID123229911
Molecular FormulaC29H31F3N8O
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(N2CCC3C(C2)NC2CCCCC2CN3c2ncc(-c3cccc(-c4nn[nH]n4)c3)o2)cc1
InChIInChI=1S/C29H31F3N8O/c30-29(31,32)21-8-10-22(11-9-21)39-13-12-25-24(17-39)34-23-7-2-1-4-20(23)16-40(25)28-33-15-26(41-28)18-5-3-6-19(14-18)27-35-37-38-36-27/h3,5-6,8-11,14-15,20,23-25,34H,1-2,4,7,12-13,16-17H2,(H,35,36,37,38)
InChIKeyKMJOIQOYUMHYEO-UHFFFAOYSA-N
XLogP5.16
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole?
The IUPAC name of 5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole (CID 123229911) is 5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole.
What is the SMILES notation for 5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole?
The canonical SMILES for 5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole is FC(F)(F)c1ccc(N2CCC3C(C2)NC2CCCCC2CN3c2ncc(-c3cccc(-c4nn[nH]n4)c3)o2)cc1.
What is the InChIKey of 5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole?
The InChIKey is KMJOIQOYUMHYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O/c30-29(31,32)21-8-10-22(11-9-21)39-13-12-25-24(17-39)34-23-7-2-1-4-20(23)16-40(25)28-33-15-26(41-28)18-5-3-6-19(14-18)27-35-37-38-36-27/h3,5-6,8-11,14-15,20,23-25,34H,1-2,4,7,12-13,16-17H2,(H,35,36,37,38).
What are the key properties of 5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole?
5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole has a molecular weight of 564.62 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2H-tetrazol-5-yl)phenyl]-2-[5-[4-(trifluoromethyl)phenyl]-2,5,9-triazatricyclo[9.4.0.03,8]pentadecan-9-yl]-1,3-oxazole is sourced from PubChem (CID 123229911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).