1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid

C28H33F3N4O3 — CID 123864303

About 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid

1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 123864303) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 123864303
• Molecular Formula: C28H33F3N4O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid
• SMILES: CCCC1(C(=O)O)CCC(OC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1
• InChI: InChI=1S/C28H33F3N4O3/c1-2-11-27(26(36)37)12-7-20(8-13-27)38-21-9-14-35(15-10-21)24-6-3-18(17-32-24)25-33-22-5-4-19(28(29,30)31)16-23(22)34-25/h3-6,16-17,20-21H,2,7-15H2,1H3,(H,33,34)(H,36,37)
• InChIKey: MHBSPFBVHNWQDQ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid?

The IUPAC name of 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid (CID 123864303) is 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid?

The canonical SMILES for 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid is CCCC1(C(=O)O)CCC(OC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1.

What is the InChIKey of 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid?

The InChIKey is MHBSPFBVHNWQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-2-11-27(26(36)37)12-7-20(8-13-27)38-21-9-14-35(15-10-21)24-6-3-18(17-32-24)25-33-22-5-4-19(28(29,30)31)16-23(22)34-25/h3-6,16-17,20-21H,2,7-15H2,1H3,(H,33,34)(H,36,37).

What are the key properties of 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid?

1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 530.59 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 123864303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).