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

C26H30FN5O3 — CID 71610651

IUPAC2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4n[nH]c(-c5ccc(F)cc5)n4)cn3)CC2)CC1
InChIInChI=1S/C26H30FN5O3/c27-20-6-3-18(4-7-20)25-29-26(31-30-25)19-5-10-23(28-16-19)32-13-11-22(12-14-32)35-21-8-1-17(2-9-21)15-24(33)34/h3-7,10,16-17,21-22H,1-2,8-9,11-15H2,(H,33,34)(H,29,30,31)
InChIKeyXGFKFTWNJFDXCA-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.69
Rot. Bonds7

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

2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (PubChem CID 71610651) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
PubChem CID71610651
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4n[nH]c(-c5ccc(F)cc5)n4)cn3)CC2)CC1
InChIInChI=1S/C26H30FN5O3/c27-20-6-3-18(4-7-20)25-29-26(31-30-25)19-5-10-23(28-16-19)32-13-11-22(12-14-32)35-21-8-1-17(2-9-21)15-24(33)34/h3-7,10,16-17,21-22H,1-2,8-9,11-15H2,(H,33,34)(H,29,30,31)
InChIKeyXGFKFTWNJFDXCA-UHFFFAOYSA-N
XLogP4.69
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (CID 71610651) is 2-[4-[1-[5-[5-(4-fluorophenyl)-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-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[1-[5-[5-(4-fluorophenyl)-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(F)cc5)n4)cn3)CC2)CC1.
What is the InChIKey of 2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The InChIKey is XGFKFTWNJFDXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c27-20-6-3-18(4-7-20)25-29-26(31-30-25)19-5-10-23(28-16-19)32-13-11-22(12-14-32)35-21-8-1-17(2-9-21)15-24(33)34/h3-7,10,16-17,21-22H,1-2,8-9,11-15H2,(H,33,34)(H,29,30,31).
What are the key properties of 2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid has a molecular weight of 479.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 71610651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).