[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate

C13H13F3N4O2 — CID 175310335

IUPAC[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CN(c2nc3c(F)cc(F)cc3[nH]2)CC[C@H]1F
InChIInChI=1S/C13H13F3N4O2/c14-6-3-8(16)11-9(4-6)18-13(19-11)20-2-1-7(15)10(5-20)22-12(17)21/h3-4,7,10H,1-2,5H2,(H2,17,21)(H,18,19)/t7-,10-/m1/s1
InChIKeyVPLKSILJCCYZTH-GMSGAONNSA-N
MW314.27 g/mol
LogP1.85
Rot. Bonds2

About [(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate

[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate (PubChem CID 175310335) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is [(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate
PubChem CID175310335
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CN(c2nc3c(F)cc(F)cc3[nH]2)CC[C@H]1F
InChIInChI=1S/C13H13F3N4O2/c14-6-3-8(16)11-9(4-6)18-13(19-11)20-2-1-7(15)10(5-20)22-12(17)21/h3-4,7,10H,1-2,5H2,(H2,17,21)(H,18,19)/t7-,10-/m1/s1
InChIKeyVPLKSILJCCYZTH-GMSGAONNSA-N
XLogP1.85
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate?
The IUPAC name of [(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate (CID 175310335) is [(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate.
What is the SMILES notation for [(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate?
The canonical SMILES for [(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate is NC(=O)O[C@@H]1CN(c2nc3c(F)cc(F)cc3[nH]2)CC[C@H]1F.
What is the InChIKey of [(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate?
The InChIKey is VPLKSILJCCYZTH-GMSGAONNSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-6-3-8(16)11-9(4-6)18-13(19-11)20-2-1-7(15)10(5-20)22-12(17)21/h3-4,7,10H,1-2,5H2,(H2,17,21)(H,18,19)/t7-,10-/m1/s1.
What are the key properties of [(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate?
[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate has a molecular weight of 314.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl] carbamate is sourced from PubChem (CID 175310335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).