3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C23H31FN6O3 — CID 171748459

IUPAC3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4(F)CCNCC4)CC3)cc21
InChIInChI=1S/C23H31FN6O3/c1-27-19-14-16(29-12-10-28(11-13-29)15-23(24)6-8-25-9-7-23)2-3-17(19)30(22(27)33)18-4-5-20(31)26-21(18)32/h2-3,14,18,25H,4-13,15H2,1H3,(H,26,31,32)
InChIKeyKMQQYIUYZBGBSC-UHFFFAOYSA-N
MW458.54 g/mol
LogP0.53
Rot. Bonds4

About 3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 171748459) has the molecular formula C23H31FN6O3 and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID171748459
Molecular FormulaC23H31FN6O3
Molecular Weight458.54 g/mol
Exact Mass458.24
IUPAC Name3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4(F)CCNCC4)CC3)cc21
InChIInChI=1S/C23H31FN6O3/c1-27-19-14-16(29-12-10-28(11-13-29)15-23(24)6-8-25-9-7-23)2-3-17(19)30(22(27)33)18-4-5-20(31)26-21(18)32/h2-3,14,18,25H,4-13,15H2,1H3,(H,26,31,32)
InChIKeyKMQQYIUYZBGBSC-UHFFFAOYSA-N
XLogP0.53
TPSA91.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3-methyl-2-oxo-5-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170706486
3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889645
1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176963113
3-[3-methyl-2-oxo-5-(4-phosphanylpiperidin-1-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 176963119
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176963150
3-[5-[(3S)-3-ethylpyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170262272
3-[5-[4-[[4-(2-aminoethoxy)cyclohexyl]methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166118191
3-[4-[4-[(1-fluorocyclohexyl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 174347640
3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
CID 166549761
3-[5-[9-[[4-fluoro-1-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166461722
3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889814

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 171748459) is 3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4(F)CCNCC4)CC3)cc21.
What is the InChIKey of 3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is KMQQYIUYZBGBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O3/c1-27-19-14-16(29-12-10-28(11-13-29)15-23(24)6-8-25-9-7-23)2-3-17(19)30(22(27)33)18-4-5-20(31)26-21(18)32/h2-3,14,18,25H,4-13,15H2,1H3,(H,26,31,32).
What are the key properties of 3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 458.54 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171748459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).