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

C26H28F3N3O6 — CID 87894991

IUPAC(3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)N(F)Cc2ccc(F)cc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H28F3N3O6/c1-15(2)23-24(25(37)31(29)13-16-3-5-17(27)6-4-16)30-32(19-9-7-18(28)8-10-19)26(23)38-14-21(34)11-20(33)12-22(35)36/h3-10,15,20-21,33-34H,11-14H2,1-2H3,(H,35,36)/t20-,21+/m1/s1
InChIKeyYNXQDMRYXQLPFC-RTWAWAEBSA-N
MW535.52 g/mol
LogP3.77
Rot. Bonds12

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

(3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 87894991) has the molecular formula C26H28F3N3O6 and a molecular weight of 535.52 g/mol. Its IUPAC name is (3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID87894991
Molecular FormulaC26H28F3N3O6
Molecular Weight535.52 g/mol
Exact Mass535.19
IUPAC Name(3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)N(F)Cc2ccc(F)cc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H28F3N3O6/c1-15(2)23-24(25(37)31(29)13-16-3-5-17(27)6-4-16)30-32(19-9-7-18(28)8-10-19)26(23)38-14-21(34)11-20(33)12-22(35)36/h3-10,15,20-21,33-34H,11-14H2,1-2H3,(H,35,36)/t20-,21+/m1/s1
InChIKeyYNXQDMRYXQLPFC-RTWAWAEBSA-N
XLogP3.77
TPSA125.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 87894991) is (3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CC(C)c1c(C(=O)N(F)Cc2ccc(F)cc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is YNXQDMRYXQLPFC-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H28F3N3O6/c1-15(2)23-24(25(37)31(29)13-16-3-5-17(27)6-4-16)30-32(19-9-7-18(28)8-10-19)26(23)38-14-21(34)11-20(33)12-22(35)36/h3-10,15,20-21,33-34H,11-14H2,1-2H3,(H,35,36)/t20-,21+/m1/s1.
What are the key properties of (3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 535.52 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-[3-[fluoro-[(4-fluorophenyl)methyl]carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 87894991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).