(2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol

C24H44FNO4 — CID 166785836

IUPAC(2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol
SMILESOC[C@@H]1[C@H](O)[C@H](O)CCN1CCCCCOCC1CCC(C2CCCCC2)C(F)C1
InChIInChI=1S/C24H44FNO4/c25-21-15-18(9-10-20(21)19-7-3-1-4-8-19)17-30-14-6-2-5-12-26-13-11-23(28)24(29)22(26)16-27/h18-24,27-29H,1-17H2/t18?,20?,21?,22-,23-,24+/m1/s1
InChIKeyFNPXBGYKIGBMMQ-JSPLQXBTSA-N
MW429.62 g/mol
LogP3.30
Rot. Bonds10

About (2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol

(2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 166785836) has the molecular formula C24H44FNO4 and a molecular weight of 429.62 g/mol. Its IUPAC name is (2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol
PubChem CID166785836
Molecular FormulaC24H44FNO4
Molecular Weight429.62 g/mol
Exact Mass429.33
IUPAC Name(2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol
SMILESOC[C@@H]1[C@H](O)[C@H](O)CCN1CCCCCOCC1CCC(C2CCCCC2)C(F)C1
InChIInChI=1S/C24H44FNO4/c25-21-15-18(9-10-20(21)19-7-3-1-4-8-19)17-30-14-6-2-5-12-26-13-11-23(28)24(29)22(26)16-27/h18-24,27-29H,1-17H2/t18?,20?,21?,22-,23-,24+/m1/s1
InChIKeyFNPXBGYKIGBMMQ-JSPLQXBTSA-N
XLogP3.30
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.62
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of (2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol (CID 166785836) is (2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for (2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol is OC[C@@H]1[C@H](O)[C@H](O)CCN1CCCCCOCC1CCC(C2CCCCC2)C(F)C1.
What is the InChIKey of (2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is FNPXBGYKIGBMMQ-JSPLQXBTSA-N. The full InChI is InChI=1S/C24H44FNO4/c25-21-15-18(9-10-20(21)19-7-3-1-4-8-19)17-30-14-6-2-5-12-26-13-11-23(28)24(29)22(26)16-27/h18-24,27-29H,1-17H2/t18?,20?,21?,22-,23-,24+/m1/s1.
What are the key properties of (2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol?
(2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 429.62 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-1-[5-[(4-cyclohexyl-3-fluorocyclohexyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 166785836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).