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

C26H24FN5O3 — CID 71611315

IUPAC2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ccc(-c3ccc(-c4n[nH]c(-c5ccc(F)cc5)n4)cn3)cn2)CC1
InChIInChI=1S/C26H24FN5O3/c27-20-7-3-17(4-8-20)25-30-26(32-31-25)19-5-11-22(28-15-19)18-6-12-23(29-14-18)35-21-9-1-16(2-10-21)13-24(33)34/h3-8,11-12,14-16,21H,1-2,9-10,13H2,(H,33,34)(H,30,31,32)
InChIKeyNSVODTPSCQTGIF-UHFFFAOYSA-N
MW473.51 g/mol
LogP5.15
Rot. Bonds7

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

2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid (PubChem CID 71611315) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
PubChem CID71611315
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ccc(-c3ccc(-c4n[nH]c(-c5ccc(F)cc5)n4)cn3)cn2)CC1
InChIInChI=1S/C26H24FN5O3/c27-20-7-3-17(4-8-20)25-30-26(32-31-25)19-5-11-22(28-15-19)18-6-12-23(29-14-18)35-21-9-1-16(2-10-21)13-24(33)34/h3-8,11-12,14-16,21H,1-2,9-10,13H2,(H,33,34)(H,30,31,32)
InChIKeyNSVODTPSCQTGIF-UHFFFAOYSA-N
XLogP5.15
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid (CID 71611315) is 2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid is O=C(O)CC1CCC(Oc2ccc(-c3ccc(-c4n[nH]c(-c5ccc(F)cc5)n4)cn3)cn2)CC1.
What is the InChIKey of 2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?
The InChIKey is NSVODTPSCQTGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3/c27-20-7-3-17(4-8-20)25-30-26(32-31-25)19-5-11-22(28-15-19)18-6-12-23(29-14-18)35-21-9-1-16(2-10-21)13-24(33)34/h3-8,11-12,14-16,21H,1-2,9-10,13H2,(H,33,34)(H,30,31,32).
What are the key properties of 2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?
2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid has a molecular weight of 473.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid is sourced from PubChem (CID 71611315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).