2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid

C23H20F3N3O3 — CID 135265663

About 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid

2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid (PubChem CID 135265663) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid
• PubChem CID: 135265663
• Molecular Formula: C23H20F3N3O3
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.15
• IUPAC Name: 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid
• SMILES: O=C(O)C[C@H]1C=C(Oc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)cc2)CCC1
• InChI: InChI=1S/C23H20F3N3O3/c24-23(25,26)20-13-28-22(29-20)16-6-9-19(27-12-16)15-4-7-17(8-5-15)32-18-3-1-2-14(10-18)11-21(30)31/h4-10,12-14H,1-3,11H2,(H,28,29)(H,30,31)/t14-/m1/s1
• InChIKey: MOLHMXDLKKFLCR-CQSZACIVSA-N
• XLogP: 5.70
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid (CID 135265663) is 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid is O=C(O)C[C@H]1C=C(Oc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)cc2)CCC1.

What is the InChIKey of 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid?

The InChIKey is MOLHMXDLKKFLCR-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c24-23(25,26)20-13-28-22(29-20)16-6-9-19(27-12-16)15-4-7-17(8-5-15)32-18-3-1-2-14(10-18)11-21(30)31/h4-10,12-14H,1-3,11H2,(H,28,29)(H,30,31)/t14-/m1/s1.

What are the key properties of 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid?

2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid has a molecular weight of 443.43 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 135265663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).