tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C28H28F3N3O4 — CID 156839581

IUPACtert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)c2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C28H28F3N3O4/c1-27(2,3)38-26(36)34-16-22(18-8-5-4-6-9-18)23(17-34)25(35)33-19-10-7-11-20(14-19)37-21-12-13-24(32-15-21)28(29,30)31/h4-15,22-23H,16-17H2,1-3H3,(H,33,35)/t22-,23+/m1/s1
InChIKeyKDZWCHCUITURNA-PKTZIBPZSA-N
MW527.54 g/mol
LogP6.48
Rot. Bonds5

About tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 156839581) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID156839581
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Nametert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)c2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C28H28F3N3O4/c1-27(2,3)38-26(36)34-16-22(18-8-5-4-6-9-18)23(17-34)25(35)33-19-10-7-11-20(14-19)37-21-12-13-24(32-15-21)28(29,30)31/h4-15,22-23H,16-17H2,1-3H3,(H,33,35)/t22-,23+/m1/s1
InChIKeyKDZWCHCUITURNA-PKTZIBPZSA-N
XLogP6.48
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 156839581) is tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)c2)[C@@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KDZWCHCUITURNA-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-27(2,3)38-26(36)34-16-22(18-8-5-4-6-9-18)23(17-34)25(35)33-19-10-7-11-20(14-19)37-21-12-13-24(32-15-21)28(29,30)31/h4-15,22-23H,16-17H2,1-3H3,(H,33,35)/t22-,23+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 527.54 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156839581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).