(1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol

C17H18F3N3O2 — CID 71694050

IUPAC(1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol
SMILESO[C@H]1[C@H](NCc2cccc(C(F)(F)F)c2)[C@@H](c2cncnc2)C[C@H]1O
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)12-3-1-2-10(4-12)6-23-15-13(5-14(24)16(15)25)11-7-21-9-22-8-11/h1-4,7-9,13-16,23-25H,5-6H2/t13-,14-,15-,16-/m1/s1
InChIKeyJVKJXUIAIOOYQE-KLHDSHLOSA-N
MW353.34 g/mol
LogP1.86
Rot. Bonds4

About (1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol

(1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol (PubChem CID 71694050) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is (1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol
PubChem CID71694050
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name(1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol
SMILESO[C@H]1[C@H](NCc2cccc(C(F)(F)F)c2)[C@@H](c2cncnc2)C[C@H]1O
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)12-3-1-2-10(4-12)6-23-15-13(5-14(24)16(15)25)11-7-21-9-22-8-11/h1-4,7-9,13-16,23-25H,5-6H2/t13-,14-,15-,16-/m1/s1
InChIKeyJVKJXUIAIOOYQE-KLHDSHLOSA-N
XLogP1.86
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol (CID 71694050) is (1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol is O[C@H]1[C@H](NCc2cccc(C(F)(F)F)c2)[C@@H](c2cncnc2)C[C@H]1O.
What is the InChIKey of (1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol?
The InChIKey is JVKJXUIAIOOYQE-KLHDSHLOSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)12-3-1-2-10(4-12)6-23-15-13(5-14(24)16(15)25)11-7-21-9-22-8-11/h1-4,7-9,13-16,23-25H,5-6H2/t13-,14-,15-,16-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol?
(1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol has a molecular weight of 353.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-4-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol is sourced from PubChem (CID 71694050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).