tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

C27H27F9N2O4 — CID 90885645

About tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 90885645) has the molecular formula C27H27F9N2O4 and a molecular weight of 614.51 g/mol. Its IUPAC name is tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
• PubChem CID: 90885645
• Molecular Formula: C27H27F9N2O4
• Molecular Weight: 614.51 g/mol
• Exact Mass: 614.18
• IUPAC Name: tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
• SMILES: COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1c2cc(C(F)(F)F)ccc2N(C(=O)OC(C)(C)C)C1C
• InChI: InChI=1S/C27H27F9N2O4/c1-14-20(19-11-16(25(28,29)30)6-7-21(19)38(14)23(40)42-24(2,3)4)13-37(22(39)41-5)12-15-8-17(26(31,32)33)10-18(9-15)27(34,35)36/h6-11,14,20H,12-13H2,1-5H3
• InChIKey: BRIQZPVHUHTKED-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.51
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (CID 90885645) is tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1c2cc(C(F)(F)F)ccc2N(C(=O)OC(C)(C)C)C1C.

What is the InChIKey of tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

The InChIKey is BRIQZPVHUHTKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F9N2O4/c1-14-20(19-11-16(25(28,29)30)6-7-21(19)38(14)23(40)42-24(2,3)4)13-37(22(39)41-5)12-15-8-17(26(31,32)33)10-18(9-15)27(34,35)36/h6-11,14,20H,12-13H2,1-5H3.

What are the key properties of tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 614.51 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 90885645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).