tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H31F6N5O3 — CID 177018703

IUPACtert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1nnc([C@]34CN(c5ccc(C(F)(F)F)c6ncccc56)C[C@@]3(C(F)(F)F)C4)o1)C2
InChIInChI=1S/C30H31F6N5O3/c1-26(2,3)44-25(42)41-17-6-7-18(41)12-16(11-17)23-38-39-24(43-23)27-13-28(27,30(34,35)36)15-40(14-27)21-9-8-20(29(31,32)33)22-19(21)5-4-10-37-22/h4-5,8-10,16-18H,6-7,11-15H2,1-3H3/t16?,17?,18?,27-,28-/m0/s1
InChIKeyGQQYNMJDFVQCBZ-LZKIAIFXSA-N
MW623.60 g/mol
LogP6.99
Rot. Bonds3

About tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 177018703) has the molecular formula C30H31F6N5O3 and a molecular weight of 623.60 g/mol. Its IUPAC name is tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID177018703
Molecular FormulaC30H31F6N5O3
Molecular Weight623.60 g/mol
Exact Mass623.23
IUPAC Nametert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1nnc([C@]34CN(c5ccc(C(F)(F)F)c6ncccc56)C[C@@]3(C(F)(F)F)C4)o1)C2
InChIInChI=1S/C30H31F6N5O3/c1-26(2,3)44-25(42)41-17-6-7-18(41)12-16(11-17)23-38-39-24(43-23)27-13-28(27,30(34,35)36)15-40(14-27)21-9-8-20(29(31,32)33)22-19(21)5-4-10-37-22/h4-5,8-10,16-18H,6-7,11-15H2,1-3H3/t16?,17?,18?,27-,28-/m0/s1
InChIKeyGQQYNMJDFVQCBZ-LZKIAIFXSA-N
XLogP6.99
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.60
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 177018703) is tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(c1nnc([C@]34CN(c5ccc(C(F)(F)F)c6ncccc56)C[C@@]3(C(F)(F)F)C4)o1)C2.
What is the InChIKey of tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GQQYNMJDFVQCBZ-LZKIAIFXSA-N. The full InChI is InChI=1S/C30H31F6N5O3/c1-26(2,3)44-25(42)41-17-6-7-18(41)12-16(11-17)23-38-39-24(43-23)27-13-28(27,30(34,35)36)15-40(14-27)21-9-8-20(29(31,32)33)22-19(21)5-4-10-37-22/h4-5,8-10,16-18H,6-7,11-15H2,1-3H3/t16?,17?,18?,27-,28-/m0/s1.
What are the key properties of tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 623.60 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[(1S,5R)-5-(trifluoromethyl)-3-[8-(trifluoromethyl)quinolin-5-yl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3,4-oxadiazol-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 177018703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).