trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C22H23F3N6O4 — CID 159914703

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2cncc(C(F)(F)F)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C22H23F3N6O4/c1-12-17(35-14-5-3-4-13(8-14)21(32)33)7-6-15(27-12)20-16(31(2)30-29-20)11-34-19-10-26-9-18(28-19)22(23,24)25/h6-7,9-10,13-14H,3-5,8,11H2,1-2H3,(H,32,33)/t13-,14-/m0/s1
InChIKeyNXPYVFYTHRQISO-KBPBESRZSA-N
MW492.46 g/mol
LogP3.60
Rot. Bonds7

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 159914703) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID159914703
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2cncc(C(F)(F)F)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C22H23F3N6O4/c1-12-17(35-14-5-3-4-13(8-14)21(32)33)7-6-15(27-12)20-16(31(2)30-29-20)11-34-19-10-26-9-18(28-19)22(23,24)25/h6-7,9-10,13-14H,3-5,8,11H2,1-2H3,(H,32,33)/t13-,14-/m0/s1
InChIKeyNXPYVFYTHRQISO-KBPBESRZSA-N
XLogP3.60
TPSA125.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 159914703) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2cncc(C(F)(F)F)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is NXPYVFYTHRQISO-KBPBESRZSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c1-12-17(35-14-5-3-4-13(8-14)21(32)33)7-6-15(27-12)20-16(31(2)30-29-20)11-34-19-10-26-9-18(28-19)22(23,24)25/h6-7,9-10,13-14H,3-5,8,11H2,1-2H3,(H,32,33)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 492.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159914703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).