tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate

C49H56F6N12O4 — CID 118324653

About tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate

tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 118324653) has the molecular formula C49H56F6N12O4 and a molecular weight of 991.05 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 118324653
• Molecular Formula: C49H56F6N12O4
• Molecular Weight: 991.05 g/mol
• Exact Mass: 990.45
• IUPAC Name: tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(n2cc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)nn2)CC1(C)C.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(C3CCC(C(=O)OC(C)(C)C)CC3)nn2)c1
• InChI: InChI=1S/C25H29F3N6O2.C24H27F3N6O2/c1-15-11-17(13-18(12-15)30-23-29-10-9-21(31-23)25(26,27)28)20-14-34(33-32-20)19-7-5-16(6-8-19)22(35)36-24(2,3)4;1-14-9-18(29-21(10-14)30-20-11-15(7-8-28-20)24(25,26)27)19-13-33(32-31-19)16-5-6-17(22(34)35-4)23(2,3)12-16/h9-14,16,19H,5-8H2,1-4H3,(H,29,30,31);7-11,13,16-17H,5-6,12H2,1-4H3,(H,28,29,30)
• InChIKey: OLOYRZLGLONUPT-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 189.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.05
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate (CID 118324653) is tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2cc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)nn2)CC1(C)C.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(C3CCC(C(=O)OC(C)(C)C)CC3)nn2)c1.

What is the InChIKey of tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate?

The InChIKey is OLOYRZLGLONUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2.C24H27F3N6O2/c1-15-11-17(13-18(12-15)30-23-29-10-9-21(31-23)25(26,27)28)20-14-34(33-32-20)19-7-5-16(6-8-19)22(35)36-24(2,3)4;1-14-9-18(29-21(10-14)30-20-11-15(7-8-28-20)24(25,26)27)19-13-33(32-31-19)16-5-6-17(22(34)35-4)23(2,3)12-16/h9-14,16,19H,5-8H2,1-4H3,(H,29,30,31);7-11,13,16-17H,5-6,12H2,1-4H3,(H,28,29,30).

What are the key properties of tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate?

tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 991.05 g/mol, XLogP of 11.23, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118324653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).