1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C23H23F3N4O4 — CID 118030554

IUPAC1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)O)CCC(Oc2ccc(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)cn2)CC1
InChIInChI=1S/C23H23F3N4O4/c1-33-13-22(21(31)32)10-8-17(9-11-22)34-18-7-6-16(12-27-18)14-2-4-15(5-3-14)19-28-20(30-29-19)23(24,25)26/h2-7,12,17H,8-11,13H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyPQUVIJQYKDZTPP-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.59
Rot. Bonds7

About 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 118030554) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID118030554
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)O)CCC(Oc2ccc(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)cn2)CC1
InChIInChI=1S/C23H23F3N4O4/c1-33-13-22(21(31)32)10-8-17(9-11-22)34-18-7-6-16(12-27-18)14-2-4-15(5-3-14)19-28-20(30-29-19)23(24,25)26/h2-7,12,17H,8-11,13H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyPQUVIJQYKDZTPP-UHFFFAOYSA-N
XLogP4.59
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 118030554) is 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is COCC1(C(=O)O)CCC(Oc2ccc(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)cn2)CC1.
What is the InChIKey of 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is PQUVIJQYKDZTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-33-13-22(21(31)32)10-8-17(9-11-22)34-18-7-6-16(12-27-18)14-2-4-15(5-3-14)19-28-20(30-29-19)23(24,25)26/h2-7,12,17H,8-11,13H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 476.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-4-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118030554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).