4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid

C30H37FN4O4 — CID 66728738

About 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid

4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 66728738) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 66728738
• Molecular Formula: C30H37FN4O4
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.28
• IUPAC Name: 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)O)CC4)c3c2)CC1
• InChI: InChI=1S/C30H37FN4O4/c1-30(2,39)22-13-15-34(16-14-22)18-19-3-12-25-26(17-19)35(24-10-6-21(7-11-24)28(37)38)29(32-25)33-27(36)20-4-8-23(31)9-5-20/h3-5,8-9,12,17,21-22,24,39H,6-7,10-11,13-16,18H2,1-2H3,(H,37,38)(H,32,33,36)
• InChIKey: BRWVBFFVLMHMIB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid (CID 66728738) is 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid is CC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)O)CC4)c3c2)CC1.

What is the InChIKey of 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is BRWVBFFVLMHMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-30(2,39)22-13-15-34(16-14-22)18-19-3-12-25-26(17-19)35(24-10-6-21(7-11-24)28(37)38)29(32-25)33-27(36)20-4-8-23(31)9-5-20/h3-5,8-9,12,17,21-22,24,39H,6-7,10-11,13-16,18H2,1-2H3,(H,37,38)(H,32,33,36).

What are the key properties of 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?

4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 536.65 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66728738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).