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

C25H29FN4O3 — CID 155528366

IUPAC2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5c(F)cccc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C25H29FN4O3/c26-20-2-1-3-21-24(20)29-25(28-21)17-6-9-22(27-15-17)30-12-10-19(11-13-30)33-18-7-4-16(5-8-18)14-23(31)32/h1-3,6,9,15-16,18-19H,4-5,7-8,10-14H2,(H,28,29)(H,31,32)
InChIKeyLVXCTBHTIRUVQQ-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.78
Rot. Bonds6

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

2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (PubChem CID 155528366) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
PubChem CID155528366
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5c(F)cccc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C25H29FN4O3/c26-20-2-1-3-21-24(20)29-25(28-21)17-6-9-22(27-15-17)30-12-10-19(11-13-30)33-18-7-4-16(5-8-18)14-23(31)32/h1-3,6,9,15-16,18-19H,4-5,7-8,10-14H2,(H,28,29)(H,31,32)
InChIKeyLVXCTBHTIRUVQQ-UHFFFAOYSA-N
XLogP4.78
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.78
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-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (CID 155528366) is 2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5c(F)cccc5[nH]4)cn3)CC2)CC1.
What is the InChIKey of 2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The InChIKey is LVXCTBHTIRUVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c26-20-2-1-3-21-24(20)29-25(28-21)17-6-9-22(27-15-17)30-12-10-19(11-13-30)33-18-7-4-16(5-8-18)14-23(31)32/h1-3,6,9,15-16,18-19H,4-5,7-8,10-14H2,(H,28,29)(H,31,32).
What are the key properties of 2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid has a molecular weight of 452.53 g/mol, XLogP of 4.78, 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-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 155528366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).