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

C25H25ClN4O2 — CID 66621005

IUPACtert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(Cl)cc3C#N)cc2)[nH]1
InChIInChI=1S/C25H25ClN4O2/c1-25(2,3)32-24(31)30-12-4-5-22(30)23-28-15-21(29-23)17-8-6-16(7-9-17)20-11-10-19(26)13-18(20)14-27/h6-11,13,15,22H,4-5,12H2,1-3H3,(H,28,29)
InChIKeyCPEDRPMQVVHMOU-UHFFFAOYSA-N
MW448.95 g/mol
LogP6.34
Rot. Bonds3

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

tert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 66621005) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID66621005
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Nametert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(Cl)cc3C#N)cc2)[nH]1
InChIInChI=1S/C25H25ClN4O2/c1-25(2,3)32-24(31)30-12-4-5-22(30)23-28-15-21(29-23)17-8-6-16(7-9-17)20-11-10-19(26)13-18(20)14-27/h6-11,13,15,22H,4-5,12H2,1-3H3,(H,28,29)
InChIKeyCPEDRPMQVVHMOU-UHFFFAOYSA-N
XLogP6.34
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 ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 151092002
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tert-butyl (2S)-2-[5-[3-formyl-4-[2-formyl-4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 87425345
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tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 129144317
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 2-[3-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 68588273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 66621005) is tert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(Cl)cc3C#N)cc2)[nH]1.
What is the InChIKey of tert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CPEDRPMQVVHMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-25(2,3)32-24(31)30-12-4-5-22(30)23-28-15-21(29-23)17-8-6-16(7-9-17)20-11-10-19(26)13-18(20)14-27/h6-11,13,15,22H,4-5,12H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[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 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[4-(4-chloro-2-cyanophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66621005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).