tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C25H27F3N2O3 — CID 70824654

IUPACtert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H27F3N2O3/c1-24(2,3)33-23(32)30-14-18-12-20(18)21(30)22(31)29-13-15-5-4-6-17(11-15)16-7-9-19(10-8-16)25(26,27)28/h4-11,18,20-21H,12-14H2,1-3H3,(H,29,31)/t18-,20-,21-/m0/s1
InChIKeyKXJSURSOCMZIDC-JBACZVJFSA-N
MW460.50 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 70824654) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID70824654
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Nametert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H27F3N2O3/c1-24(2,3)33-23(32)30-14-18-12-20(18)21(30)22(31)29-13-15-5-4-6-17(11-15)16-7-9-19(10-8-16)25(26,27)28/h4-11,18,20-21H,12-14H2,1-3H3,(H,29,31)/t18-,20-,21-/m0/s1
InChIKeyKXJSURSOCMZIDC-JBACZVJFSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 70824654) is tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is KXJSURSOCMZIDC-JBACZVJFSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-24(2,3)33-23(32)30-14-18-12-20(18)21(30)22(31)29-13-15-5-4-6-17(11-15)16-7-9-19(10-8-16)25(26,27)28/h4-11,18,20-21H,12-14H2,1-3H3,(H,29,31)/t18-,20-,21-/m0/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 460.50 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 70824654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).