tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine

C49H56F6N6O4 — CID 157355698

About tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine

tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine (PubChem CID 157355698) has the molecular formula C49H56F6N6O4 and a molecular weight of 907.01 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine
• PubChem CID: 157355698
• Molecular Formula: C49H56F6N6O4
• Molecular Weight: 907.01 g/mol
• Exact Mass: 906.43
• IUPAC Name: tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine
• SMILES: C.C.CN(CC1(c2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)o2)CC1)C(=O)OC(C)(C)C.CNCC1(c2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)o2)CC1
• InChI: InChI=1S/C26H28F3N3O3.C21H20F3N3O.2CH4/c1-24(2,3)35-23(33)32(4)16-25(13-14-25)22-31-30-21(34-22)20-8-6-5-7-18(20)15-17-9-11-19(12-10-17)26(27,28)29;1-25-13-20(10-11-20)19-27-26-18(28-19)17-5-3-2-4-15(17)12-14-6-8-16(9-7-14)21(22,23)24;;/h5-12H,13-16H2,1-4H3;2-9,25H,10-13H2,1H3;2*1H4
• InChIKey: BIBCKMBHHUJPHL-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 119.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.01
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine?

The IUPAC name of tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine (CID 157355698) is tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine.

What is the SMILES notation for tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine?

The canonical SMILES for tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine is C.C.CN(CC1(c2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)o2)CC1)C(=O)OC(C)(C)C.CNCC1(c2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)o2)CC1.

What is the InChIKey of tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine?

The InChIKey is BIBCKMBHHUJPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3.C21H20F3N3O.2CH4/c1-24(2,3)35-23(33)32(4)16-25(13-14-25)22-31-30-21(34-22)20-8-6-5-7-18(20)15-17-9-11-19(12-10-17)26(27,28)29;1-25-13-20(10-11-20)19-27-26-18(28-19)17-5-3-2-4-15(17)12-14-6-8-16(9-7-14)21(22,23)24;;/h5-12H,13-16H2,1-4H3;2-9,25H,10-13H2,1H3;2*1H4.

What are the key properties of tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine?

tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine has a molecular weight of 907.01 g/mol, XLogP of 12.11, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine is sourced from PubChem (CID 157355698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).