(3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol

C13H22F3NO4 — CID 166834197

IUPAC(3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2CCC(OC(F)(F)F)CC2)C[C@@H]1O
InChIInChI=1S/C13H22F3NO4/c14-13(15,16)21-9-3-1-8(2-4-9)5-17-6-10(18)12(20)11(19)7-17/h8-12,18-20H,1-7H2/t8?,9?,10-,11+,12?
InChIKeyZGVQNZLALIPXIY-AWDSCPMSSA-N
MW313.32 g/mol
LogP0.48
Rot. Bonds3

About (3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol

(3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol (PubChem CID 166834197) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is (3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol
PubChem CID166834197
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Name(3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2CCC(OC(F)(F)F)CC2)C[C@@H]1O
InChIInChI=1S/C13H22F3NO4/c14-13(15,16)21-9-3-1-8(2-4-9)5-17-6-10(18)12(20)11(19)7-17/h8-12,18-20H,1-7H2/t8?,9?,10-,11+,12?
InChIKeyZGVQNZLALIPXIY-AWDSCPMSSA-N
XLogP0.48
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

US12528773, Example 1
CID 157039029
(3S,4R,5R)-1-(((1r,4R)-4-(difluoromethyl)cyclohexyl)methyl)piperidine-3,4,5-triol and (3S,4R,5R)-1-(((1s,4S)-4-(difluoromethyl)cyclohexyl)methyl)piperidine-3,4,5-triol
CID 157039128
(2R,3R,4R,5S)-1-[2-(4,4-difluorocyclohexyl)ethyl]-2-methylpiperidine-3,4,5-triol
CID 155286446
(2R,3R,4R,5S)-1-[(4,4-difluorocyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol
CID 155286544
(2R,3R,4R,5S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
CID 155286565
(2S,3R,4R,5S)-2-(fluoromethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
CID 155286634
2-(Fluoromethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
CID 155721065
2-Methyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
CID 155721083
1-[[4-(Difluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
CID 157038963
1-[[4-(Trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
CID 157039179
1-[2-[4-(Trifluoromethyl)cyclohexyl]ethyl]piperidine-3,4,5-triol
CID 157039188
(3R,5S)-1-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]piperidine-3,4,5-triol
CID 157039198

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol (CID 166834197) is (3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CC2CCC(OC(F)(F)F)CC2)C[C@@H]1O.
What is the InChIKey of (3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol?
The InChIKey is ZGVQNZLALIPXIY-AWDSCPMSSA-N. The full InChI is InChI=1S/C13H22F3NO4/c14-13(15,16)21-9-3-1-8(2-4-9)5-17-6-10(18)12(20)11(19)7-17/h8-12,18-20H,1-7H2/t8?,9?,10-,11+,12?.
What are the key properties of (3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol?
(3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol has a molecular weight of 313.32 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[[4-(trifluoromethoxy)cyclohexyl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).