1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

C16H22F3N3O3 — CID 157039177

IUPAC1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1CN(C[C@H]2CCN(c3ccnc(C(F)(F)F)c3)C2)CC(O)C1O
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)14-5-11(1-3-20-14)22-4-2-10(7-22)6-21-8-12(23)15(25)13(24)9-21/h1,3,5,10,12-13,15,23-25H,2,4,6-9H2/t10-,12?,13?,15?/m1/s1
InChIKeyLWSWQPVZLODVQB-ZBFOYUMQSA-N
MW361.36 g/mol
LogP0.32
Rot. Bonds3

About 1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157039177) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID157039177
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1CN(C[C@H]2CCN(c3ccnc(C(F)(F)F)c3)C2)CC(O)C1O
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)14-5-11(1-3-20-14)22-4-2-10(7-22)6-21-8-12(23)15(25)13(24)9-21/h1,3,5,10,12-13,15,23-25H,2,4,6-9H2/t10-,12?,13?,15?/m1/s1
InChIKeyLWSWQPVZLODVQB-ZBFOYUMQSA-N
XLogP0.32
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-4-(hydroxymethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 162649928
(3R*,4R*)-4-amino-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-ol
CID 70710424
[(3S)-1-[2-(difluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanol
CID 177663847
1-(3-Fluoro-4-pyridinyl)pyrrolidin-3-ol
CID 18357081
4-Fluoro-1-(2-methyl-4-pyridinyl)pyrrolidin-3-ol
CID 139360611
2-[3,3-difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2S)-3-methylbutan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]pyridine
CID 139545718
1-(2-Ethyl-4-pyridinyl)-4-fluoropyrrolidin-3-ol
CID 153329783
3-[1-[2-(3,3-Difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane
CID 153330253
3-[1-[2-(3,3-Difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol
CID 153330254
3-[1-[2-(3,3-Difluoro-3-propan-2-yloxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane
CID 153544262
(2R,3R,4R,5S)-2-methyl-1-[[(3R)-1-[5-(trifluoromethyl)pyridin-3-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155286456
(2R,3R,4R,5S)-2-methyl-1-[[1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155286458

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of 1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 157039177) is 1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for 1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for 1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is OC1CN(C[C@H]2CCN(c3ccnc(C(F)(F)F)c3)C2)CC(O)C1O.
What is the InChIKey of 1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is LWSWQPVZLODVQB-ZBFOYUMQSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c17-16(18,19)14-5-11(1-3-20-14)22-4-2-10(7-22)6-21-8-12(23)15(25)13(24)9-21/h1,3,5,10,12-13,15,23-25H,2,4,6-9H2/t10-,12?,13?,15?/m1/s1.
What are the key properties of 1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 361.36 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).