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

C27H38FN3O6 — CID 11995663

IUPAC(3R,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)N(C)CC2CCCCC2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H38FN3O6/c1-17(2)24-25(26(36)30(3)15-18-7-5-4-6-8-18)29-31(20-11-9-19(28)10-12-20)27(24)37-16-22(33)13-21(32)14-23(34)35/h9-12,17-18,21-22,32-33H,4-8,13-16H2,1-3H3,(H,34,35)/t21-,22+/m1/s1
InChIKeyLEEKGUHBAWHKQS-YADHBBJMSA-N
MW519.61 g/mol
LogP3.75
Rot. Bonds12

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

(3R,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11995663) has the molecular formula C27H38FN3O6 and a molecular weight of 519.61 g/mol. Its IUPAC name is (3R,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID11995663
Molecular FormulaC27H38FN3O6
Molecular Weight519.61 g/mol
Exact Mass519.27
IUPAC Name(3R,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)N(C)CC2CCCCC2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H38FN3O6/c1-17(2)24-25(26(36)30(3)15-18-7-5-4-6-8-18)29-31(20-11-9-19(28)10-12-20)27(24)37-16-22(33)13-21(32)14-23(34)35/h9-12,17-18,21-22,32-33H,4-8,13-16H2,1-3H3,(H,34,35)/t21-,22+/m1/s1
InChIKeyLEEKGUHBAWHKQS-YADHBBJMSA-N
XLogP3.75
TPSA125.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11995663) is (3R,5S)-6-[3-[cyclohexylmethyl(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-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CC(C)c1c(C(=O)N(C)CC2CCCCC2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is LEEKGUHBAWHKQS-YADHBBJMSA-N. The full InChI is InChI=1S/C27H38FN3O6/c1-17(2)24-25(26(36)30(3)15-18-7-5-4-6-8-18)29-31(20-11-9-19(28)10-12-20)27(24)37-16-22(33)13-21(32)14-23(34)35/h9-12,17-18,21-22,32-33H,4-8,13-16H2,1-3H3,(H,34,35)/t21-,22+/m1/s1.
What are the key properties of (3R,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[3-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 519.61 g/mol, XLogP of 3.75, 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-[cyclohexylmethyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11995663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).