(5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one

C25H31FN2O3 — CID 16662783

IUPAC(5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2C(=O)CC[C@H]2COc2ccc(F)cc2)cc1
InChIInChI=1S/C25H31FN2O3/c1-19-4-2-15-27(19)16-3-17-30-23-12-7-21(8-13-23)28-22(9-14-25(28)29)18-31-24-10-5-20(26)6-11-24/h5-8,10-13,19,22H,2-4,9,14-18H2,1H3/t19?,22-/m0/s1
InChIKeyIBFHYDXRQKVRQD-BPARTEKVSA-N
MW426.53 g/mol
LogP4.65
Rot. Bonds9

About (5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one

(5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one (PubChem CID 16662783) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is (5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
PubChem CID16662783
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2C(=O)CC[C@H]2COc2ccc(F)cc2)cc1
InChIInChI=1S/C25H31FN2O3/c1-19-4-2-15-27(19)16-3-17-30-23-12-7-21(8-13-23)28-22(9-14-25(28)29)18-31-24-10-5-20(26)6-11-24/h5-8,10-13,19,22H,2-4,9,14-18H2,1H3/t19?,22-/m0/s1
InChIKeyIBFHYDXRQKVRQD-BPARTEKVSA-N
XLogP4.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
CID 16662600
5-[(cyclobutylamino)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 73301810
(5S)-5-[(cyclopentylamino)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 16663172
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
(5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 16663105
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 67157797
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
8-chloro-1-(4-fluorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydroquinolin-2-one
CID 46866440
(4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one
CID 16662850
(5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 67157390
4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenoxy]piperidine
CID 123180187

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one (CID 16662783) is (5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one is CC1CCCN1CCCOc1ccc(N2C(=O)CC[C@H]2COc2ccc(F)cc2)cc1.
What is the InChIKey of (5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?
The InChIKey is IBFHYDXRQKVRQD-BPARTEKVSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-19-4-2-15-27(19)16-3-17-30-23-12-7-21(8-13-23)28-22(9-14-25(28)29)18-31-24-10-5-20(26)6-11-24/h5-8,10-13,19,22H,2-4,9,14-18H2,1H3/t19?,22-/m0/s1.
What are the key properties of (5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?
(5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one has a molecular weight of 426.53 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 16662783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).