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

C27H28N6O4 — CID 155678570

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-phenylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2nccc(-c3ccccc3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C27H28N6O4/c1-17-24(37-20-10-6-9-19(15-20)26(34)35)12-11-22(29-17)25-23(33(2)32-31-25)16-36-27-28-14-13-21(30-27)18-7-4-3-5-8-18/h3-5,7-8,11-14,19-20H,6,9-10,15-16H2,1-2H3,(H,34,35)/t19-,20-/m0/s1
InChIKeyQXGAUSYVONPXAC-PMACEKPBSA-N
MW500.56 g/mol
LogP4.24
Rot. Bonds8

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

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-phenylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155678570) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-phenylpyrimidin-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-[(4-phenylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155678570
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-phenylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2nccc(-c3ccccc3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C27H28N6O4/c1-17-24(37-20-10-6-9-19(15-20)26(34)35)12-11-22(29-17)25-23(33(2)32-31-25)16-36-27-28-14-13-21(30-27)18-7-4-3-5-8-18/h3-5,7-8,11-14,19-20H,6,9-10,15-16H2,1-2H3,(H,34,35)/t19-,20-/m0/s1
InChIKeyQXGAUSYVONPXAC-PMACEKPBSA-N
XLogP4.24
TPSA125.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-phenylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-phenylpyrimidin-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-[(4-phenylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155678570) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-phenylpyrimidin-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-[(4-phenylpyrimidin-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-[(4-phenylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2nccc(-c3ccccc3)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-[(4-phenylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is QXGAUSYVONPXAC-PMACEKPBSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-17-24(37-20-10-6-9-19(15-20)26(34)35)12-11-22(29-17)25-23(33(2)32-31-25)16-36-27-28-14-13-21(30-27)18-7-4-3-5-8-18/h3-5,7-8,11-14,19-20H,6,9-10,15-16H2,1-2H3,(H,34,35)/t19-,20-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-phenylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(4-phenylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of 4.24, 8 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-[(4-phenylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155678570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).