[(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol

C17H24ClFN2O — CID 91921212

IUPAC[(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CNC[C@H]1C1CCN(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C17H24ClFN2O/c18-16-3-1-2-13(17(16)19)10-21-6-4-12(5-7-21)15-9-20-8-14(15)11-22/h1-3,12,14-15,20,22H,4-11H2/t14-,15-/m0/s1
InChIKeyQEFPHNVCDGFODU-GJZGRUSLSA-N
MW326.84 g/mol
LogP2.52
Rot. Bonds4

About [(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol

[(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 91921212) has the molecular formula C17H24ClFN2O and a molecular weight of 326.84 g/mol. Its IUPAC name is [(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID91921212
Molecular FormulaC17H24ClFN2O
Molecular Weight326.84 g/mol
Exact Mass326.16
IUPAC Name[(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CNC[C@H]1C1CCN(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C17H24ClFN2O/c18-16-3-1-2-13(17(16)19)10-21-6-4-12(5-7-21)15-9-20-8-14(15)11-22/h1-3,12,14-15,20,22H,4-11H2/t14-,15-/m0/s1
InChIKeyQEFPHNVCDGFODU-GJZGRUSLSA-N
XLogP2.52
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.84
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol (CID 91921212) is [(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol is OC[C@@H]1CNC[C@H]1C1CCN(Cc2cccc(Cl)c2F)CC1.
What is the InChIKey of [(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is QEFPHNVCDGFODU-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24ClFN2O/c18-16-3-1-2-13(17(16)19)10-21-6-4-12(5-7-21)15-9-20-8-14(15)11-22/h1-3,12,14-15,20,22H,4-11H2/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
[(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 326.84 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 91921212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).