ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate

C25H31F3N4O3 — CID 123827799

IUPACethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2C3CCN(c4ccc(C(F)(F)F)cc4)CC3CNC3CCCCC32)o1
InChIInChI=1S/C25H31F3N4O3/c1-2-34-23(33)22-14-30-24(35-22)32-20-11-12-31(18-9-7-17(8-10-18)25(26,27)28)15-16(20)13-29-19-5-3-4-6-21(19)32/h7-10,14,16,19-21,29H,2-6,11-13,15H2,1H3
InChIKeyVUBMLVMRZUNKDO-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.49
Rot. Bonds4

About ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate

ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate (PubChem CID 123827799) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate
PubChem CID123827799
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC Nameethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2C3CCN(c4ccc(C(F)(F)F)cc4)CC3CNC3CCCCC32)o1
InChIInChI=1S/C25H31F3N4O3/c1-2-34-23(33)22-14-30-24(35-22)32-20-11-12-31(18-9-7-17(8-10-18)25(26,27)28)15-16(20)13-29-19-5-3-4-6-21(19)32/h7-10,14,16,19-21,29H,2-6,11-13,15H2,1H3
InChIKeyVUBMLVMRZUNKDO-UHFFFAOYSA-N
XLogP4.49
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate (CID 123827799) is ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(N2C3CCN(c4ccc(C(F)(F)F)cc4)CC3CNC3CCCCC32)o1.
What is the InChIKey of ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate?
The InChIKey is VUBMLVMRZUNKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-2-34-23(33)22-14-30-24(35-22)32-20-11-12-31(18-9-7-17(8-10-18)25(26,27)28)15-16(20)13-29-19-5-3-4-6-21(19)32/h7-10,14,16,19-21,29H,2-6,11-13,15H2,1H3.
What are the key properties of ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate?
ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[4-(trifluoromethyl)phenyl]-2,6,10-triazatricyclo[9.4.0.03,8]pentadecan-2-yl]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 123827799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).