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

C26H36FN3O6 — CID 23648004

IUPAC(3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)NCC2CCCCC2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H36FN3O6/c1-16(2)23-24(25(35)28-14-17-6-4-3-5-7-17)29-30(19-10-8-18(27)9-11-19)26(23)36-15-21(32)12-20(31)13-22(33)34/h8-11,16-17,20-21,31-32H,3-7,12-15H2,1-2H3,(H,28,35)(H,33,34)/t20-,21+/m1/s1
InChIKeyWGQVBDKLKFLECV-RTWAWAEBSA-N
MW505.59 g/mol
LogP3.41
Rot. Bonds12

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

(3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 23648004) has the molecular formula C26H36FN3O6 and a molecular weight of 505.59 g/mol. Its IUPAC name is (3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
PubChem CID23648004
Molecular FormulaC26H36FN3O6
Molecular Weight505.59 g/mol
Exact Mass505.26
IUPAC Name(3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
SMILESCC(C)c1c(C(=O)NCC2CCCCC2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H36FN3O6/c1-16(2)23-24(25(35)28-14-17-6-4-3-5-7-17)29-30(19-10-8-18(27)9-11-19)26(23)36-15-21(32)12-20(31)13-22(33)34/h8-11,16-17,20-21,31-32H,3-7,12-15H2,1-2H3,(H,28,35)(H,33,34)/t20-,21+/m1/s1
InChIKeyWGQVBDKLKFLECV-RTWAWAEBSA-N
XLogP3.41
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

CID 11996993
CID 11996993
CID 23648003
CID 23648003
CID 11995664
CID 11995664
CID 11995665
CID 11995665
CID 11995666
CID 11995666
CID 11995667
CID 11995667
CID 11996369
CID 11996369
CID 11996370
CID 11996370
CID 11996371
CID 11996371
CID 11996372
CID 11996372
CID 11996374
CID 11996374
CID 11996524
CID 11996524

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 23648004) is (3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CC(C)c1c(C(=O)NCC2CCCCC2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
The InChIKey is WGQVBDKLKFLECV-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H36FN3O6/c1-16(2)23-24(25(35)28-14-17-6-4-3-5-7-17)29-30(19-10-8-18(27)9-11-19)26(23)36-15-21(32)12-20(31)13-22(33)34/h8-11,16-17,20-21,31-32H,3-7,12-15H2,1-2H3,(H,28,35)(H,33,34)/t20-,21+/m1/s1.
What are the key properties of (3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 505.59 g/mol, XLogP of 3.41, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-[3-(cyclohexylmethylcarbamoyl)-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 23648004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).