(5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one

C23H28FN3O — CID 28685236

IUPAC(5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1CNC1CCN(c2ccc(-c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C23H28FN3O/c1-26-22(9-10-23(26)28)16-25-20-11-13-27(14-12-20)21-7-5-17(6-8-21)18-3-2-4-19(24)15-18/h2-8,15,20,22,25H,9-14,16H2,1H3/t22-/m0/s1
InChIKeyVZVPLFLXQQZRLC-QFIPXVFZSA-N
MW381.50 g/mol
LogP3.67
Rot. Bonds5

About (5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one

(5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one (PubChem CID 28685236) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is (5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
PubChem CID28685236
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name(5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1CNC1CCN(c2ccc(-c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C23H28FN3O/c1-26-22(9-10-23(26)28)16-25-20-11-13-27(14-12-20)21-7-5-17(6-8-21)18-3-2-4-19(24)15-18/h2-8,15,20,22,25H,9-14,16H2,1H3/t22-/m0/s1
InChIKeyVZVPLFLXQQZRLC-QFIPXVFZSA-N
XLogP3.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one (CID 28685236) is (5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one is CN1C(=O)CC[C@H]1CNC1CCN(c2ccc(-c3cccc(F)c3)cc2)CC1.
What is the InChIKey of (5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is VZVPLFLXQQZRLC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-26-22(9-10-23(26)28)16-25-20-11-13-27(14-12-20)21-7-5-17(6-8-21)18-3-2-4-19(24)15-18/h2-8,15,20,22,25H,9-14,16H2,1H3/t22-/m0/s1.
What are the key properties of (5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one?
(5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 381.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 28685236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).