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

C13H22F3NO3 — CID 157039029

IUPAC(3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2CCC(C(F)(F)F)CC2)C[C@@H]1O
InChIInChI=1S/C13H22F3NO3/c14-13(15,16)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?
InChIKeyQRSDASXAGDFAHM-AWDSCPMSSA-N
MW297.32 g/mol
LogP0.75
Rot. Bonds2

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

(3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol (PubChem CID 157039029) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is (3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
PubChem CID157039029
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name(3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2CCC(C(F)(F)F)CC2)C[C@@H]1O
InChIInChI=1S/C13H22F3NO3/c14-13(15,16)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?
InChIKeyQRSDASXAGDFAHM-AWDSCPMSSA-N
XLogP0.75
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
US12528773, Example 189
CID 166834197
(3S,4R,5R)-1-(((1s,4S)-4-(1,1-difluoroethyl)cyclohexyl)methyl)piperidine-3,4,5-triol and (3S,4R,5R)-1-(((1r,4R)-4-(1,1-difluoroethyl)cyclohexyl)methyl)piperidine-3,4,5-triol
CID 166834284
US12528773, Example 3
CID 166834305
(3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
CID 51356490
Butyl-5-(difluoromethyl)piperidine 3,4-diol
CID 75631375
(3S,5R)-1-(cyclohexylmethyl)-5-(difluoromethyl)piperidin-3-ol
CID 118321426
5-(Difluoromethyl)-1-(1-hydroxyethyl)piperidine-3,4-diol
CID 123315092
1-[[4-(Trifluoromethyl)cyclohexyl]methyl]piperidin-4-ol
CID 127889594
1-[(4,4-Difluorocyclohexyl)methyl]piperidin-4-ol
CID 128699600
(3R,4R)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
CID 134386637
(3R,4R,5S)-5-(difluoromethyl)-1-propylpiperidine-3,4-diol
CID 151560079

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol (CID 157039029) is (3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CC2CCC(C(F)(F)F)CC2)C[C@@H]1O.
What is the InChIKey of (3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol?
The InChIKey is QRSDASXAGDFAHM-AWDSCPMSSA-N. The full InChI is InChI=1S/C13H22F3NO3/c14-13(15,16)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-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol?
(3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol has a molecular weight of 297.32 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).