3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile

C27H28F4N6O2 — CID 175368148

About 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 175368148) has the molecular formula C27H28F4N6O2 and a molecular weight of 544.55 g/mol. Its IUPAC name is 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile
• PubChem CID: 175368148
• Molecular Formula: C27H28F4N6O2
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.22
• IUPAC Name: 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile
• SMILES: C[C@@H](c1nccn1C[C@@H]1CCO1)N1CCN(c2cc(C(F)(F)F)cc(OCc3ccc(C#N)cc3F)n2)CC1
• InChI: InChI=1S/C27H28F4N6O2/c1-18(26-33-5-6-37(26)16-22-4-11-38-22)35-7-9-36(10-8-35)24-13-21(27(29,30)31)14-25(34-24)39-17-20-3-2-19(15-32)12-23(20)28/h2-3,5-6,12-14,18,22H,4,7-11,16-17H2,1H3/t18-,22-/m0/s1
• InChIKey: HSURPSHSLIPUCH-AVRDEDQJSA-N
• XLogP: 4.56
• TPSA: 79.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile?

The IUPAC name of 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile (CID 175368148) is 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile is C[C@@H](c1nccn1C[C@@H]1CCO1)N1CCN(c2cc(C(F)(F)F)cc(OCc3ccc(C#N)cc3F)n2)CC1.

What is the InChIKey of 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile?

The InChIKey is HSURPSHSLIPUCH-AVRDEDQJSA-N. The full InChI is InChI=1S/C27H28F4N6O2/c1-18(26-33-5-6-37(26)16-22-4-11-38-22)35-7-9-36(10-8-35)24-13-21(27(29,30)31)14-25(34-24)39-17-20-3-2-19(15-32)12-23(20)28/h2-3,5-6,12-14,18,22H,4,7-11,16-17H2,1H3/t18-,22-/m0/s1.

What are the key properties of 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile?

3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 544.55 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[6-[4-[(1S)-1-[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]ethyl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 175368148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).