[4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone

C28H29FN6O2S — CID 171735053

About [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone

[4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone (PubChem CID 171735053) has the molecular formula C28H29FN6O2S and a molecular weight of 532.65 g/mol. Its IUPAC name is [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone
• PubChem CID: 171735053
• Molecular Formula: C28H29FN6O2S
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.21
• IUPAC Name: [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](NC)C3)sc2-c2ccc3c(c2)nnn3CC(C)(C)O)cc1F
• InChI: InChI=1S/C28H29FN6O2S/c1-28(2,37)16-35-24-10-8-18(13-23(24)32-33-35)26-20(17-7-9-22(31-4)21(29)12-17)14-25(38-26)27(36)34-11-5-6-19(15-34)30-3/h7-10,12-14,19,30,37H,5-6,11,15-16H2,1-3H3/t19-/m1/s1
• InChIKey: SRXJSWLUHBQEIK-LJQANCHMSA-N
• XLogP: 5.11
• TPSA: 87.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone?

The IUPAC name of [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone (CID 171735053) is [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone.

What is the SMILES notation for [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone?

The canonical SMILES for [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](NC)C3)sc2-c2ccc3c(c2)nnn3CC(C)(C)O)cc1F.

What is the InChIKey of [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone?

The InChIKey is SRXJSWLUHBQEIK-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29FN6O2S/c1-28(2,37)16-35-24-10-8-18(13-23(24)32-33-35)26-20(17-7-9-22(31-4)21(29)12-17)14-25(38-26)27(36)34-11-5-6-19(15-34)30-3/h7-10,12-14,19,30,37H,5-6,11,15-16H2,1-3H3/t19-/m1/s1.

What are the key properties of [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone?

[4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone has a molecular weight of 532.65 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 171735053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).