(3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

C27H28FN5O3 — CID 42274628

IUPAC(3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
SMILESCn1ccnc1[C@@H]1CCCCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O
InChIInChI=1S/C27H28FN5O3/c1-31-13-11-30-25(31)22-9-2-3-12-32(22)23(34)15-27(20-7-4-8-21(28)14-20)16-24(35)33(26(27)36)18-19-6-5-10-29-17-19/h4-8,10-11,13-14,17,22H,2-3,9,12,15-16,18H2,1H3/t22-,27+/m0/s1
InChIKeyATYJAFQSWCXGAF-WXVAWEFUSA-N
MW489.55 g/mol
LogP3.30
Rot. Bonds6

About (3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

(3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 42274628) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is (3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
PubChem CID42274628
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name(3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
SMILESCn1ccnc1[C@@H]1CCCCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O
InChIInChI=1S/C27H28FN5O3/c1-31-13-11-30-25(31)22-9-2-3-12-32(22)23(34)15-27(20-7-4-8-21(28)14-20)16-24(35)33(26(27)36)18-19-6-5-10-29-17-19/h4-8,10-11,13-14,17,22H,2-3,9,12,15-16,18H2,1H3/t22-,27+/m0/s1
InChIKeyATYJAFQSWCXGAF-WXVAWEFUSA-N
XLogP3.30
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 125161574
(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42379947
(3R)-3-[2-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 42483374
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 45221700
3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 126465429
(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42432454
(3R)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 42483437
(3S)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 42483438
(3R)-3-(3-fluorophenyl)-3-[2-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42432776
2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45211853
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 125162557
(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42165590

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (CID 42274628) is (3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is Cn1ccnc1[C@@H]1CCCCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O.
What is the InChIKey of (3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is ATYJAFQSWCXGAF-WXVAWEFUSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-31-13-11-30-25(31)22-9-2-3-12-32(22)23(34)15-27(20-7-4-8-21(28)14-20)16-24(35)33(26(27)36)18-19-6-5-10-29-17-19/h4-8,10-11,13-14,17,22H,2-3,9,12,15-16,18H2,1H3/t22-,27+/m0/s1.
What are the key properties of (3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
(3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 489.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42274628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).