[4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid

C32H25Cl2N7O3 — CID 118106128

About [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid

[4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid (PubChem CID 118106128) has the molecular formula C32H25Cl2N7O3 and a molecular weight of 626.50 g/mol. Its IUPAC name is [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid
• PubChem CID: 118106128
• Molecular Formula: C32H25Cl2N7O3
• Molecular Weight: 626.50 g/mol
• Exact Mass: 625.14
• IUPAC Name: [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)c1ccc(-c2cnc([C@H](Cc3ccccc3)n3ccc(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)[nH]2)cc1
• InChI: InChI=1S/C32H25Cl2N7O3/c1-39(32(43)44)24-10-7-21(8-11-24)26-18-35-31(36-26)28(15-20-5-3-2-4-6-20)40-14-13-22(16-30(40)42)25-17-23(33)9-12-27(25)41-19-29(34)37-38-41/h2-14,16-19,28H,15H2,1H3,(H,35,36)(H,43,44)/t28-/m0/s1
• InChIKey: JNUWTCVZBVJDIV-NDEPHWFRSA-N
• XLogP: 6.74
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.50
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid?

The IUPAC name of [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid (CID 118106128) is [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid.

What is the SMILES notation for [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid?

The canonical SMILES for [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2cnc([C@H](Cc3ccccc3)n3ccc(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)[nH]2)cc1.

What is the InChIKey of [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid?

The InChIKey is JNUWTCVZBVJDIV-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H25Cl2N7O3/c1-39(32(43)44)24-10-7-21(8-11-24)26-18-35-31(36-26)28(15-20-5-3-2-4-6-20)40-14-13-22(16-30(40)42)25-17-23(33)9-12-27(25)41-19-29(34)37-38-41/h2-14,16-19,28H,15H2,1H3,(H,35,36)(H,43,44)/t28-/m0/s1.

What are the key properties of [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid?

[4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid has a molecular weight of 626.50 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(1S)-1-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 118106128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).