[(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone

C28H30FN5O2 — CID 140909904

About [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone

[(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone (PubChem CID 140909904) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone
• PubChem CID: 140909904
• Molecular Formula: C28H30FN5O2
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.24
• IUPAC Name: [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@H](N)C3)c(CCCO)n2-c2ccc(C3CC3)cc2)cc1F
• InChI: InChI=1S/C28H30FN5O2/c1-31-24-13-10-20(16-23(24)29)27-32-26(28(36)33-14-2-4-21(30)17-33)25(5-3-15-35)34(27)22-11-8-19(9-12-22)18-6-7-18/h8-13,16,18,21,35H,2-7,14-15,17,30H2/t21-/m0/s1
• InChIKey: UVAUIMDDKIDBMM-NRFANRHFSA-N
• XLogP: 4.59
• TPSA: 88.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone?

The IUPAC name of [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone (CID 140909904) is [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone.

What is the SMILES notation for [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone?

The canonical SMILES for [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@H](N)C3)c(CCCO)n2-c2ccc(C3CC3)cc2)cc1F.

What is the InChIKey of [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone?

The InChIKey is UVAUIMDDKIDBMM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-31-24-13-10-20(16-23(24)29)27-32-26(28(36)33-14-2-4-21(30)17-33)25(5-3-15-35)34(27)22-11-8-19(9-12-22)18-6-7-18/h8-13,16,18,21,35H,2-7,14-15,17,30H2/t21-/m0/s1.

What are the key properties of [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone?

[(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone has a molecular weight of 487.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-aminopiperidin-1-yl]-[1-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-(3-hydroxypropyl)imidazol-4-yl]methanone is sourced from PubChem (CID 140909904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).