1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione

C27H29FN4O3 — CID 45165523

IUPAC1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(CC(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)(c2ccccc2C)C1=O
InChIInChI=1S/C27H29FN4O3/c1-3-32-24(34)16-27(26(32)35,20-7-5-4-6-17(20)2)15-23(33)31-12-10-18(11-13-31)25-29-21-9-8-19(28)14-22(21)30-25/h4-9,14,18H,3,10-13,15-16H2,1-2H3,(H,29,30)
InChIKeyCVYTYZAAHUBESM-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.82
Rot. Bonds5

About 1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione

1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 45165523) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
PubChem CID45165523
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(CC(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)(c2ccccc2C)C1=O
InChIInChI=1S/C27H29FN4O3/c1-3-32-24(34)16-27(26(32)35,20-7-5-4-6-17(20)2)15-23(33)31-12-10-18(11-13-31)25-29-21-9-8-19(28)14-22(21)30-25/h4-9,14,18H,3,10-13,15-16H2,1-2H3,(H,29,30)
InChIKeyCVYTYZAAHUBESM-UHFFFAOYSA-N
XLogP3.82
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-ethyl-3-[2-[4-[(1R)-1-hydroxypropyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42248146
(3S)-1-ethyl-3-[2-[4-[(1R)-1-hydroxypropyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42248144
(3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42479638
2-[(3R)-1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 125168921
ethyl 1-[2-[(3R)-1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-4-carboxylate
CID 42324913
(3-benzylazetidin-3-yl)-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 166618672
2-[1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylacetamide
CID 45174442
N-(4-fluorophenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 108756922
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 108733576
(3S)-1-cyclopentyl-3-(2-methylphenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 42452625
(3R)-3-[2-[(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 98245443
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45185282

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione (CID 45165523) is 1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione is CCN1C(=O)CC(CC(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)(c2ccccc2C)C1=O.
What is the InChIKey of 1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is CVYTYZAAHUBESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-3-32-24(34)16-27(26(32)35,20-7-5-4-6-17(20)2)15-23(33)31-12-10-18(11-13-31)25-29-21-9-8-19(28)14-22(21)30-25/h4-9,14,18H,3,10-13,15-16H2,1-2H3,(H,29,30).
What are the key properties of 1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione?
1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 476.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45165523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).