(5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one

C24H32FN5O2 — CID 26340358

IUPAC(5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1C[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C24H32FN5O2/c25-20-4-7-22(8-5-20)32-16-14-26-13-10-21-6-9-23(31)30(21)18-19-3-1-15-29(17-19)24-27-11-2-12-28-24/h2,4-5,7-8,11-12,19,21,26H,1,3,6,9-10,13-18H2/t19-,21+/m0/s1
InChIKeyPLSCSHGKHPIHCL-PZJWPPBQSA-N
MW441.55 g/mol
LogP2.88
Rot. Bonds10

About (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one

(5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 26340358) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one
PubChem CID26340358
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC Name(5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1C[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C24H32FN5O2/c25-20-4-7-22(8-5-20)32-16-14-26-13-10-21-6-9-23(31)30(21)18-19-3-1-15-29(17-19)24-27-11-2-12-28-24/h2,4-5,7-8,11-12,19,21,26H,1,3,6,9-10,13-18H2/t19-,21+/m0/s1
InChIKeyPLSCSHGKHPIHCL-PZJWPPBQSA-N
XLogP2.88
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26337158
5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one
CID 45249931
(5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one
CID 25364988
(5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one
CID 25364995
1-(1,3-benzothiazol-2-ylmethyl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one
CID 45203097
1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one
CID 45230405
5-[2-(2-phenoxyethylamino)ethyl]-1-(3-phenylpropyl)pyrrolidin-2-one
CID 45173022
1,2-dichlorobenzene;5-[2-(2-phenoxyethylamino)ethyl]-1-pyridin-2-ylpiperidin-2-one
CID 142254523
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962
1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(2-methoxyethylamino)ethyl]pyrrolidin-2-one
CID 45252200
2-[3-(2-bromoethyl)piperidin-1-yl]pyrimidine
CID 80679402
N-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 155964517

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one (CID 26340358) is (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one is O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1C[C@H]1CCCN(c2ncccn2)C1.
What is the InChIKey of (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is PLSCSHGKHPIHCL-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H32FN5O2/c25-20-4-7-22(8-5-20)32-16-14-26-13-10-21-6-9-23(31)30(21)18-19-3-1-15-29(17-19)24-27-11-2-12-28-24/h2,4-5,7-8,11-12,19,21,26H,1,3,6,9-10,13-18H2/t19-,21+/m0/s1.
What are the key properties of (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one?
(5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 441.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 26340358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).