2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid

C26H29F3N6O3 — CID 71610910

About 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid

2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (PubChem CID 71610910) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
• PubChem CID: 71610910
• Molecular Formula: C26H29F3N6O3
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.23
• IUPAC Name: 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
• SMILES: O=C(O)CC1CCC(OC2CCN(c3ccc(-c4n[nH]c(-c5ccc(C(F)(F)F)nc5)n4)cn3)CC2)CC1
• InChI: InChI=1S/C26H29F3N6O3/c27-26(28,29)21-7-3-17(14-30-21)24-32-25(34-33-24)18-4-8-22(31-15-18)35-11-9-20(10-12-35)38-19-5-1-16(2-6-19)13-23(36)37/h3-4,7-8,14-16,19-20H,1-2,5-6,9-13H2,(H,36,37)(H,32,33,34)
• InChIKey: YCKKGVSKEUMIPI-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?

The IUPAC name of 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (CID 71610910) is 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC2CCN(c3ccc(-c4n[nH]c(-c5ccc(C(F)(F)F)nc5)n4)cn3)CC2)CC1.

What is the InChIKey of 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?

The InChIKey is YCKKGVSKEUMIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c27-26(28,29)21-7-3-17(14-30-21)24-32-25(34-33-24)18-4-8-22(31-15-18)35-11-9-20(10-12-35)38-19-5-1-16(2-6-19)13-23(36)37/h3-4,7-8,14-16,19-20H,1-2,5-6,9-13H2,(H,36,37)(H,32,33,34).

What are the key properties of 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?

2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid has a molecular weight of 530.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[5-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 71610910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).