N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C28H30F3N5O4 — CID 118223846

About N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 118223846) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 118223846
• Molecular Formula: C28H30F3N5O4
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.22
• IUPAC Name: N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4C[C@@H](O)[C@H](O)C4)ccc32)C1
• InChI: InChI=1S/C28H30F3N5O4/c1-2-25(39)35-10-4-7-20(14-35)36-22-9-8-17(13-34-15-23(37)24(38)16-34)11-21(22)32-27(36)33-26(40)18-5-3-6-19(12-18)28(29,30)31/h2-3,5-6,8-9,11-12,20,23-24,37-38H,1,4,7,10,13-16H2,(H,32,33,40)/t20-,23-,24-/m1/s1
• InChIKey: ISCTYGXDJFYISL-AGILITTLSA-N
• XLogP: 3.19
• TPSA: 110.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 118223846) is N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4C[C@@H](O)[C@H](O)C4)ccc32)C1.

What is the InChIKey of N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is ISCTYGXDJFYISL-AGILITTLSA-N. The full InChI is InChI=1S/C28H30F3N5O4/c1-2-25(39)35-10-4-7-20(14-35)36-22-9-8-17(13-34-15-23(37)24(38)16-34)11-21(22)32-27(36)33-26(40)18-5-3-6-19(12-18)28(29,30)31/h2-3,5-6,8-9,11-12,20,23-24,37-38H,1,4,7,10,13-16H2,(H,32,33,40)/t20-,23-,24-/m1/s1.

What are the key properties of N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 557.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118223846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).