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

C26H29F3N4O3 — CID 71110347

IUPAC2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C26H29F3N4O3/c27-26(28,29)18-4-7-21-22(14-18)32-25(31-21)17-3-8-23(30-15-17)33-11-9-20(10-12-33)36-19-5-1-16(2-6-19)13-24(34)35/h3-4,7-8,14-16,19-20H,1-2,5-6,9-13H2,(H,31,32)(H,34,35)
InChIKeyPCUXKQWNNJHBAT-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.66
Rot. Bonds6

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

2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (PubChem CID 71110347) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
PubChem CID71110347
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C26H29F3N4O3/c27-26(28,29)18-4-7-21-22(14-18)32-25(31-21)17-3-8-23(30-15-17)33-11-9-20(10-12-33)36-19-5-1-16(2-6-19)13-24(34)35/h3-4,7-8,14-16,19-20H,1-2,5-6,9-13H2,(H,31,32)(H,34,35)
InChIKeyPCUXKQWNNJHBAT-UHFFFAOYSA-N
XLogP5.66
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.66
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-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (CID 71110347) is 2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1.
What is the InChIKey of 2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The InChIKey is PCUXKQWNNJHBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c27-26(28,29)18-4-7-21-22(14-18)32-25(31-21)17-3-8-23(30-15-17)33-11-9-20(10-12-33)36-19-5-1-16(2-6-19)13-24(34)35/h3-4,7-8,14-16,19-20H,1-2,5-6,9-13H2,(H,31,32)(H,34,35).
What are the key properties of 2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid has a molecular weight of 502.54 g/mol, XLogP of 5.66, 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-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 71110347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).