tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

C34H40F6N6O7 — CID 159492587

IUPACtert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O
InChIInChI=1S/C23H23F6N5O3.C11H17NO4/c1-21(2,3)37-20(36)34-14-6-11(7-14)17(34)16(35)5-4-13-8-15(33-19(32-13)23(27,28)29)12-9-30-18(31-10-12)22(24,25)26;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-11,14,17H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyLYJNAHOXIMLVTA-UHFFFAOYSA-N
MW758.72 g/mol
LogP6.34
Rot. Bonds6

About tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (PubChem CID 159492587) has the molecular formula C34H40F6N6O7 and a molecular weight of 758.72 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
PubChem CID159492587
Molecular FormulaC34H40F6N6O7
Molecular Weight758.72 g/mol
Exact Mass758.29
IUPAC Nametert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O
InChIInChI=1S/C23H23F6N5O3.C11H17NO4/c1-21(2,3)37-20(36)34-14-6-11(7-14)17(34)16(35)5-4-13-8-15(33-19(32-13)23(27,28)29)12-9-30-18(31-10-12)22(24,25)26;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-11,14,17H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyLYJNAHOXIMLVTA-UHFFFAOYSA-N
XLogP6.34
TPSA165.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.72
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid 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 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The IUPAC name of tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (CID 159492587) is tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.
What is the SMILES notation for tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The canonical SMILES for tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.
What is the InChIKey of tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The InChIKey is LYJNAHOXIMLVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N5O3.C11H17NO4/c1-21(2,3)37-20(36)34-14-6-11(7-14)17(34)16(35)5-4-13-8-15(33-19(32-13)23(27,28)29)12-9-30-18(31-10-12)22(24,25)26;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-11,14,17H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid has a molecular weight of 758.72 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is sourced from PubChem (CID 159492587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).