trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

C28H27N3O5 — CID 142610636

IUPACtrans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@@H]3CCC[C@@H](C(=O)O)C3)cc2)c1COc1nccc(-c2ccccc2)n1
InChIInChI=1S/C28H27N3O5/c1-18-24(17-34-28-29-15-14-25(30-28)19-6-3-2-4-7-19)26(36-31-18)20-10-12-22(13-11-20)35-23-9-5-8-21(16-23)27(32)33/h2-4,6-7,10-15,21,23H,5,8-9,16-17H2,1H3,(H,32,33)/t21-,23-/m1/s1
InChIKeyCLNGSHMXUZUNOH-FYYLOGMGSA-N
MW485.54 g/mol
LogP5.71
Rot. Bonds8

About trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 142610636) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID142610636
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Nametrans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@@H]3CCC[C@@H](C(=O)O)C3)cc2)c1COc1nccc(-c2ccccc2)n1
InChIInChI=1S/C28H27N3O5/c1-18-24(17-34-28-29-15-14-25(30-28)19-6-3-2-4-7-19)26(36-31-18)20-10-12-22(13-11-20)35-23-9-5-8-21(16-23)27(32)33/h2-4,6-7,10-15,21,23H,5,8-9,16-17H2,1H3,(H,32,33)/t21-,23-/m1/s1
InChIKeyCLNGSHMXUZUNOH-FYYLOGMGSA-N
XLogP5.71
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 142610636) is trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@@H]3CCC[C@@H](C(=O)O)C3)cc2)c1COc1nccc(-c2ccccc2)n1.
What is the InChIKey of trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is CLNGSHMXUZUNOH-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-18-24(17-34-28-29-15-14-25(30-28)19-6-3-2-4-7-19)26(36-31-18)20-10-12-22(13-11-20)35-23-9-5-8-21(16-23)27(32)33/h2-4,6-7,10-15,21,23H,5,8-9,16-17H2,1H3,(H,32,33)/t21-,23-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 485.54 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142610636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).