(3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

C27H32FN3O6 — CID 11996683

IUPAC(3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)NCCc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H32FN3O6/c1-17(2)24-25(26(36)29-13-12-18-6-4-3-5-7-18)30-31(20-10-8-19(28)9-11-20)27(24)37-16-22(33)14-21(32)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22+/m1/s1
InChIKeyYIUGYUCTBRGVMO-YADHBBJMSA-N
MW513.57 g/mol
LogP3.07
Rot. Bonds13

About (3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

(3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11996683) has the molecular formula C27H32FN3O6 and a molecular weight of 513.57 g/mol. Its IUPAC name is (3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID11996683
Molecular FormulaC27H32FN3O6
Molecular Weight513.57 g/mol
Exact Mass513.23
IUPAC Name(3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)NCCc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H32FN3O6/c1-17(2)24-25(26(36)29-13-12-18-6-4-3-5-7-18)30-31(20-10-8-19(28)9-11-20)27(24)37-16-22(33)14-21(32)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22+/m1/s1
InChIKeyYIUGYUCTBRGVMO-YADHBBJMSA-N
XLogP3.07
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11996683) is (3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CC(C)c1c(C(=O)NCCc2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is YIUGYUCTBRGVMO-YADHBBJMSA-N. The full InChI is InChI=1S/C27H32FN3O6/c1-17(2)24-25(26(36)29-13-12-18-6-4-3-5-7-18)30-31(20-10-8-19(28)9-11-20)27(24)37-16-22(33)14-21(32)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22+/m1/s1.
What are the key properties of (3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 513.57 g/mol, XLogP of 3.07, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-[1-(4-fluorophenyl)-3-(2-phenylethylcarbamoyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11996683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).