tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C25H25ClN4O2 — CID 151092002

IUPACtert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(-c4ccc(Cl)cc4C#N)cc3)[nH]2)C1
InChIInChI=1S/C25H25ClN4O2/c1-25(2,3)32-24(31)30-11-10-18(15-30)23-28-14-22(29-23)17-6-4-16(5-7-17)21-9-8-20(26)12-19(21)13-27/h4-9,12,14,18H,10-11,15H2,1-3H3,(H,28,29)
InChIKeyMMIBXEMYGZZOAY-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.99
Rot. Bonds3

About tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 151092002) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID151092002
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Nametert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(-c4ccc(Cl)cc4C#N)cc3)[nH]2)C1
InChIInChI=1S/C25H25ClN4O2/c1-25(2,3)32-24(31)30-11-10-18(15-30)23-28-14-22(29-23)17-6-4-16(5-7-17)21-9-8-20(26)12-19(21)13-27/h4-9,12,14,18H,10-11,15H2,1-3H3,(H,28,29)
InChIKeyMMIBXEMYGZZOAY-UHFFFAOYSA-N
XLogP5.99
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 151092002) is tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(-c3ccc(-c4ccc(Cl)cc4C#N)cc3)[nH]2)C1.
What is the InChIKey of tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is MMIBXEMYGZZOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-25(2,3)32-24(31)30-11-10-18(15-30)23-28-14-22(29-23)17-6-4-16(5-7-17)21-9-8-20(26)12-19(21)13-27/h4-9,12,14,18H,10-11,15H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151092002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).