tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

C28H30F3N5O5S — CID 146385976

About tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146385976) has the molecular formula C28H30F3N5O5S and a molecular weight of 605.64 g/mol. Its IUPAC name is tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 146385976
• Molecular Formula: C28H30F3N5O5S
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.19
• IUPAC Name: tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
• SMILES: CN(Cc1ccc(C(F)(F)F)cc1)c1ncc(NC(=O)[C@H]2c3ccc(S(C)(=O)=O)cc3CN2C(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C28H30F3N5O5S/c1-27(2,3)41-26(38)36-16-18-12-21(42(5,39)40)10-11-22(18)23(36)24(37)34-20-13-32-25(33-14-20)35(4)15-17-6-8-19(9-7-17)28(29,30)31/h6-14,23H,15-16H2,1-5H3,(H,34,37)/t23-/m1/s1
• InChIKey: LUTINLLYHPKBHR-HSZRJFAPSA-N
• XLogP: 4.97
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (CID 146385976) is tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is CN(Cc1ccc(C(F)(F)F)cc1)c1ncc(NC(=O)[C@H]2c3ccc(S(C)(=O)=O)cc3CN2C(=O)OC(C)(C)C)cn1.

What is the InChIKey of tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is LUTINLLYHPKBHR-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30F3N5O5S/c1-27(2,3)41-26(38)36-16-18-12-21(42(5,39)40)10-11-22(18)23(36)24(37)34-20-13-32-25(33-14-20)35(4)15-17-6-8-19(9-7-17)28(29,30)31/h6-14,23H,15-16H2,1-5H3,(H,34,37)/t23-/m1/s1.

What are the key properties of tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?

tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 605.64 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R)-5-methylsulfonyl-1-[[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146385976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).