tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate

C23H22ClFN4O2 — CID 76693820

About tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate (PubChem CID 76693820) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
• PubChem CID: 76693820
• Molecular Formula: C23H22ClFN4O2
• Molecular Weight: 440.91 g/mol
• Exact Mass: 440.14
• IUPAC Name: tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)c1nc(-c2ccc(C#N)c(F)c2)c(Cl)[nH]1
• InChI: InChI=1S/C23H22ClFN4O2/c1-23(2,3)31-22(30)27-18(11-14-7-5-4-6-8-14)21-28-19(20(24)29-21)15-9-10-16(13-26)17(25)12-15/h4-10,12,18H,11H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: LPGWZGHCPKVHHQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.91
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate (CID 76693820) is tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)c1nc(-c2ccc(C#N)c(F)c2)c(Cl)[nH]1.

What is the InChIKey of tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate?

The InChIKey is LPGWZGHCPKVHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-23(2,3)31-22(30)27-18(11-14-7-5-4-6-8-14)21-28-19(20(24)29-21)15-9-10-16(13-26)17(25)12-15/h4-10,12,18H,11H2,1-3H3,(H,27,30)(H,28,29).

What are the key properties of tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate?

tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate has a molecular weight of 440.91 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 76693820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).