1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol

C17H23ClF3N3O2 — CID 72870368

IUPAC1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESOC[C@H]1CN(c2ncc(Cl)cc2C(F)(F)F)C[C@H]1CN1CCC(O)CC1
InChIInChI=1S/C17H23ClF3N3O2/c18-13-5-15(17(19,20)21)16(22-6-13)24-8-11(12(9-24)10-25)7-23-3-1-14(26)2-4-23/h5-6,11-12,14,25-26H,1-4,7-10H2/t11-,12-/m1/s1
InChIKeyBSHCHZCRFFFQNW-VXGBXAGGSA-N
MW393.84 g/mol
LogP2.26
Rot. Bonds4

About 1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol

1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol (PubChem CID 72870368) has the molecular formula C17H23ClF3N3O2 and a molecular weight of 393.84 g/mol. Its IUPAC name is 1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
PubChem CID72870368
Molecular FormulaC17H23ClF3N3O2
Molecular Weight393.84 g/mol
Exact Mass393.14
IUPAC Name1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESOC[C@H]1CN(c2ncc(Cl)cc2C(F)(F)F)C[C@H]1CN1CCC(O)CC1
InChIInChI=1S/C17H23ClF3N3O2/c18-13-5-15(17(19,20)21)16(22-6-13)24-8-11(12(9-24)10-25)7-23-3-1-14(26)2-4-23/h5-6,11-12,14,25-26H,1-4,7-10H2/t11-,12-/m1/s1
InChIKeyBSHCHZCRFFFQNW-VXGBXAGGSA-N
XLogP2.26
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70741695
1-[[(3R,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 86285510
[(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
CID 70768899
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 72914351
(3R,4R)-1-(5-chloropyrimidin-2-yl)-3-(hydroxymethyl)piperidin-4-ol
CID 134706116
(2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72894100
1-[[1-[3-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 157038983
1-(3,5-dichloro-2-pyridinyl)azepan-4-ol
CID 128509432
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 55064792
2-[1-[5-(3-chlorophenyl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol
CID 176640363
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-ethylpiperidin-4-amine
CID 106796608
[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)morpholin-2-yl]methanol
CID 96546282

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol (CID 72870368) is 1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol is OC[C@H]1CN(c2ncc(Cl)cc2C(F)(F)F)C[C@H]1CN1CCC(O)CC1.
What is the InChIKey of 1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The InChIKey is BSHCHZCRFFFQNW-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H23ClF3N3O2/c18-13-5-15(17(19,20)21)16(22-6-13)24-8-11(12(9-24)10-25)7-23-3-1-14(26)2-4-23/h5-6,11-12,14,25-26H,1-4,7-10H2/t11-,12-/m1/s1.
What are the key properties of 1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol has a molecular weight of 393.84 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 72870368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).