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

C27H25FN4O2 — CID 71585251

IUPAC2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4n[nH]c(-c5cccc(F)c5)n4)cn3)cc2)CC1
InChIInChI=1S/C27H25FN4O2/c28-23-3-1-2-21(15-23)26-30-27(32-31-26)22-12-13-24(29-16-22)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-25(33)34/h1-3,8-13,15-18H,4-7,14H2,(H,33,34)(H,30,31,32)
InChIKeyIMVHPASOWCDZEL-UHFFFAOYSA-N
MW456.52 g/mol
LogP6.09
Rot. Bonds6

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

2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 71585251) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID71585251
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4n[nH]c(-c5cccc(F)c5)n4)cn3)cc2)CC1
InChIInChI=1S/C27H25FN4O2/c28-23-3-1-2-21(15-23)26-30-27(32-31-26)22-12-13-24(29-16-22)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-25(33)34/h1-3,8-13,15-18H,4-7,14H2,(H,33,34)(H,30,31,32)
InChIKeyIMVHPASOWCDZEL-UHFFFAOYSA-N
XLogP6.09
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 71585251) is 2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc(-c4n[nH]c(-c5cccc(F)c5)n4)cn3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is IMVHPASOWCDZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c28-23-3-1-2-21(15-23)26-30-27(32-31-26)22-12-13-24(29-16-22)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-25(33)34/h1-3,8-13,15-18H,4-7,14H2,(H,33,34)(H,30,31,32).
What are the key properties of 2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 456.52 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71585251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).