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

C16H22F3N3O3 — CID 157039204

IUPAC1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1CN(C[C@@H]2CCN(c3cccnc3C(F)(F)F)C2)CC(O)C1O
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)15-11(2-1-4-20-15)22-5-3-10(7-22)6-21-8-12(23)14(25)13(24)9-21/h1-2,4,10,12-14,23-25H,3,5-9H2/t10-,12?,13?,14?/m0/s1
InChIKeyBJEAZXNKQDPEQA-ZPQSCOJMSA-N
MW361.36 g/mol
LogP0.32
Rot. Bonds3

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

1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157039204) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID157039204
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1CN(C[C@@H]2CCN(c3cccnc3C(F)(F)F)C2)CC(O)C1O
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)15-11(2-1-4-20-15)22-5-3-10(7-22)6-21-8-12(23)14(25)13(24)9-21/h1-2,4,10,12-14,23-25H,3,5-9H2/t10-,12?,13?,14?/m0/s1
InChIKeyBJEAZXNKQDPEQA-ZPQSCOJMSA-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

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Related Compounds

1-[[(3R)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039268
1-[[(3S)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039208
(3S,5R)-1-[[(3S)-1-[3-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 166834402
ethane;3-(4-ethylpiperidin-1-yl)-2-(trifluoromethyl)pyridine
CID 176552649
2-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]pyridine
CID 175865963
1-[[(3S)-1-(1,3-benzothiazol-4-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157038896
1-[[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039074
1-[[1-[3-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 157038983
4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine
CID 157039255
(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039038
(3S,6R)-6-(hydroxymethyl)-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4-diol
CID 157039380
[1-(2-methyl-3-pyridinyl)pyrrolidin-3-yl]methanol
CID 79044202

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of 1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 157039204) is 1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for 1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for 1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is OC1CN(C[C@@H]2CCN(c3cccnc3C(F)(F)F)C2)CC(O)C1O.
What is the InChIKey of 1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is BJEAZXNKQDPEQA-ZPQSCOJMSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c17-16(18,19)15-11(2-1-4-20-15)22-5-3-10(7-22)6-21-8-12(23)14(25)13(24)9-21/h1-2,4,10,12-14,23-25H,3,5-9H2/t10-,12?,13?,14?/m0/s1.
What are the key properties of 1-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
1-[[(3S)-1-[2-(trifluoromethyl)-3-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-[[(3S)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).