2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid

C25H28F2N4O3 — CID 155530653

IUPAC2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C25H28F2N4O3/c26-17-12-20(27)24-21(13-17)29-25(30-24)16-3-6-22(28-14-16)31-9-7-19(8-10-31)34-18-4-1-15(2-5-18)11-23(32)33/h3,6,12-15,18-19H,1-2,4-5,7-11H2,(H,29,30)(H,32,33)
InChIKeyOOQXFUAGTTVNNH-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.92
Rot. Bonds6

About 2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid

2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (PubChem CID 155530653) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
PubChem CID155530653
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C25H28F2N4O3/c26-17-12-20(27)24-21(13-17)29-25(30-24)16-3-6-22(28-14-16)31-9-7-19(8-10-31)34-18-4-1-15(2-5-18)11-23(32)33/h3,6,12-15,18-19H,1-2,4-5,7-11H2,(H,29,30)(H,32,33)
InChIKeyOOQXFUAGTTVNNH-UHFFFAOYSA-N
XLogP4.92
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (CID 155530653) is 2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)CC2)CC1.
What is the InChIKey of 2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The InChIKey is OOQXFUAGTTVNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c26-17-12-20(27)24-21(13-17)29-25(30-24)16-3-6-22(28-14-16)31-9-7-19(8-10-31)34-18-4-1-15(2-5-18)11-23(32)33/h3,6,12-15,18-19H,1-2,4-5,7-11H2,(H,29,30)(H,32,33).
What are the key properties of 2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid has a molecular weight of 470.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 155530653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).