tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate

C21H24F3N3O2 — CID 172563788

IUPACtert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ncc3c(n2)CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C21H24F3N3O2/c1-20(2,3)29-19(28)26-11-13-4-6-14(7-5-13)18-25-12-15-8-9-16(21(22,23)24)10-17(15)27-18/h4-7,12,16H,8-11H2,1-3H3,(H,26,28)
InChIKeyWGAZILMYVCAXOA-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate (PubChem CID 172563788) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate
PubChem CID172563788
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Nametert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ncc3c(n2)CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C21H24F3N3O2/c1-20(2,3)29-19(28)26-11-13-4-6-14(7-5-13)18-25-12-15-8-9-16(21(22,23)24)10-17(15)27-18/h4-7,12,16H,8-11H2,1-3H3,(H,26,28)
InChIKeyWGAZILMYVCAXOA-UHFFFAOYSA-N
XLogP4.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate 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 tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate (CID 172563788) is tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ncc3c(n2)CC(C(F)(F)F)CC3)cc1.
What is the InChIKey of tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate?
The InChIKey is WGAZILMYVCAXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-20(2,3)29-19(28)26-11-13-4-6-14(7-5-13)18-25-12-15-8-9-16(21(22,23)24)10-17(15)27-18/h4-7,12,16H,8-11H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate has a molecular weight of 407.44 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 172563788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).