(3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane

C44H51ClF6N8O3S2 — CID 159808149

IUPAC(3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane
SMILESC1CCOC1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N[C@@H]1CCN(Cc2ccccc2)C[C@H]1O.O[C@@H]1CN(Cc2ccccc2)CC[C@H]1Nc1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C20H21F3N4OS.C12H18N2O.C8H4ClF3N2S.C4H8O/c21-20(22,23)9-14-8-15-18(24-12-25-19(15)29-14)26-16-6-7-27(11-17(16)28)10-13-4-2-1-3-5-13;13-11-6-7-14(9-12(11)15)8-10-4-2-1-3-5-10;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6;1-2-4-5-3-1/h1-5,8,12,16-17,28H,6-7,9-11H2,(H,24,25,26);1-5,11-12,15H,6-9,13H2;1,3H,2H2;1-4H2/t16-,17-;11-,12-;;/m11../s1
InChIKeyNKQYLWCMMFBXTH-VOWNLPOMSA-N
MW953.52 g/mol
LogP8.67
Rot. Bonds8

About (3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane

(3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane (PubChem CID 159808149) has the molecular formula C44H51ClF6N8O3S2 and a molecular weight of 953.52 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane
PubChem CID159808149
Molecular FormulaC44H51ClF6N8O3S2
Molecular Weight953.52 g/mol
Exact Mass952.31
IUPAC Name(3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane
SMILESC1CCOC1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N[C@@H]1CCN(Cc2ccccc2)C[C@H]1O.O[C@@H]1CN(Cc2ccccc2)CC[C@H]1Nc1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C20H21F3N4OS.C12H18N2O.C8H4ClF3N2S.C4H8O/c21-20(22,23)9-14-8-15-18(24-12-25-19(15)29-14)26-16-6-7-27(11-17(16)28)10-13-4-2-1-3-5-13;13-11-6-7-14(9-12(11)15)8-10-4-2-1-3-5-10;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6;1-2-4-5-3-1/h1-5,8,12,16-17,28H,6-7,9-11H2,(H,24,25,26);1-5,11-12,15H,6-9,13H2;1,3H,2H2;1-4H2/t16-,17-;11-,12-;;/m11../s1
InChIKeyNKQYLWCMMFBXTH-VOWNLPOMSA-N
XLogP8.67
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.52
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane?
The IUPAC name of (3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane (CID 159808149) is (3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane.
What is the SMILES notation for (3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane?
The canonical SMILES for (3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane is C1CCOC1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N[C@@H]1CCN(Cc2ccccc2)C[C@H]1O.O[C@@H]1CN(Cc2ccccc2)CC[C@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.
What is the InChIKey of (3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane?
The InChIKey is NKQYLWCMMFBXTH-VOWNLPOMSA-N. The full InChI is InChI=1S/C20H21F3N4OS.C12H18N2O.C8H4ClF3N2S.C4H8O/c21-20(22,23)9-14-8-15-18(24-12-25-19(15)29-14)26-16-6-7-27(11-17(16)28)10-13-4-2-1-3-5-13;13-11-6-7-14(9-12(11)15)8-10-4-2-1-3-5-10;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6;1-2-4-5-3-1/h1-5,8,12,16-17,28H,6-7,9-11H2,(H,24,25,26);1-5,11-12,15H,6-9,13H2;1,3H,2H2;1-4H2/t16-,17-;11-,12-;;/m11../s1.
What are the key properties of (3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane?
(3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane has a molecular weight of 953.52 g/mol, XLogP of 8.67, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-benzylpiperidin-3-ol;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;oxolane is sourced from PubChem (CID 159808149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).