(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol

C18H23FN4O2 — CID 75529386

IUPAC(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@@H](Cn2cc(C3CC3)nn2)C[C@@H](NCc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C18H23FN4O2/c19-14-5-1-11(2-6-14)8-20-15-7-13(17(24)18(15)25)9-23-10-16(21-22-23)12-3-4-12/h1-2,5-6,10,12-13,15,17-18,20,24-25H,3-4,7-9H2/t13-,15-,17-,18+/m1/s1
InChIKeyHENBMCYLBONCNT-UWIFEVILSA-N
MW346.41 g/mol
LogP1.19
Rot. Bonds6

About (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol (PubChem CID 75529386) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol
PubChem CID75529386
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@@H](Cn2cc(C3CC3)nn2)C[C@@H](NCc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C18H23FN4O2/c19-14-5-1-11(2-6-14)8-20-15-7-13(17(24)18(15)25)9-23-10-16(21-22-23)12-3-4-12/h1-2,5-6,10,12-13,15,17-18,20,24-25H,3-4,7-9H2/t13-,15-,17-,18+/m1/s1
InChIKeyHENBMCYLBONCNT-UWIFEVILSA-N
XLogP1.19
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol (CID 75529386) is (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol is O[C@@H]1[C@@H](Cn2cc(C3CC3)nn2)C[C@@H](NCc2ccc(F)cc2)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol?
The InChIKey is HENBMCYLBONCNT-UWIFEVILSA-N. The full InChI is InChI=1S/C18H23FN4O2/c19-14-5-1-11(2-6-14)8-20-15-7-13(17(24)18(15)25)9-23-10-16(21-22-23)12-3-4-12/h1-2,5-6,10,12-13,15,17-18,20,24-25H,3-4,7-9H2/t13-,15-,17-,18+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol has a molecular weight of 346.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-5-[(4-fluorophenyl)methylamino]cyclopentane-1,2-diol is sourced from PubChem (CID 75529386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).