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

C23H32FN3O6 — CID 11997155

IUPAC(3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCCCCNC(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIInChI=1S/C23H32FN3O6/c1-4-5-10-25-22(32)21-20(14(2)3)23(27(26-21)16-8-6-15(24)7-9-16)33-13-18(29)11-17(28)12-19(30)31/h6-9,14,17-18,28-29H,4-5,10-13H2,1-3H3,(H,25,32)(H,30,31)/t17-,18+/m1/s1
InChIKeyXOBBTLVBHHPPRH-MSOLQXFVSA-N
MW465.52 g/mol
LogP2.63
Rot. Bonds13

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

(3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11997155) has the molecular formula C23H32FN3O6 and a molecular weight of 465.52 g/mol. Its IUPAC name is (3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID11997155
Molecular FormulaC23H32FN3O6
Molecular Weight465.52 g/mol
Exact Mass465.23
IUPAC Name(3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCCCCNC(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
InChIInChI=1S/C23H32FN3O6/c1-4-5-10-25-22(32)21-20(14(2)3)23(27(26-21)16-8-6-15(24)7-9-16)33-13-18(29)11-17(28)12-19(30)31/h6-9,14,17-18,28-29H,4-5,10-13H2,1-3H3,(H,25,32)(H,30,31)/t17-,18+/m1/s1
InChIKeyXOBBTLVBHHPPRH-MSOLQXFVSA-N
XLogP2.63
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(3-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996993
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(2-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 23648003
(3R,5S)-6-{[1-(4-fluorophenyl)-3-[methyl({[3-(trifluoromethyl)phenyl]methyl})carbamoyl]-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11995664
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{methyl[(3-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11995665
(3R,5S)-6-[(3-{[(3,5-dimethoxyphenyl)methyl](methyl)carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11995666
(3R,5S)-6-[(3-{[(3-ethoxyphenyl)methyl](methyl)carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11995667
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(3-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996369
(3R,5S)-6-{[3-(benzylcarbamoyl)-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996370
(3R,5S)-6-{[1-(4-fluorophenyl)-3-{[(4-methylphenyl)methyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996371
(3R,5S)-6-[(3-{[(3-chlorophenyl)methyl]carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11996372
(3R,5S)-6-[(3-{[(4-chlorophenyl)methyl]carbamoyl}-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl)oxy]-3,5-dihydroxyhexanoic acid
CID 11996374
(3R,5S)-6-{[1-(4-fluorophenyl)-3-({[3-(methoxymethyl)phenyl]methyl}carbamoyl)-4-(propan-2-yl)-1H-pyrazol-5-yl]oxy}-3,5-dihydroxyhexanoic acid
CID 11996524

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11997155) is (3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CCCCNC(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C.
What is the InChIKey of (3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is XOBBTLVBHHPPRH-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H32FN3O6/c1-4-5-10-25-22(32)21-20(14(2)3)23(27(26-21)16-8-6-15(24)7-9-16)33-13-18(29)11-17(28)12-19(30)31/h6-9,14,17-18,28-29H,4-5,10-13H2,1-3H3,(H,25,32)(H,30,31)/t17-,18+/m1/s1.
What are the key properties of (3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 465.52 g/mol, XLogP of 2.63, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-[3-(butylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11997155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).