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

C24H32FN5O3 — CID 163378041

IUPAC3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4(F)CCNCC4)CC3)c21
InChIInChI=1S/C24H32FN5O3/c1-28-21-17(16-7-13-29(14-8-16)15-24(25)9-11-26-12-10-24)3-2-4-18(21)30(23(28)33)19-5-6-20(31)27-22(19)32/h2-4,16,19,26H,5-15H2,1H3,(H,27,31,32)
InChIKeyDUBABVVNISIJCC-UHFFFAOYSA-N
MW457.55 g/mol
LogP1.59
Rot. Bonds4

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

3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 163378041) has the molecular formula C24H32FN5O3 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID163378041
Molecular FormulaC24H32FN5O3
Molecular Weight457.55 g/mol
Exact Mass457.25
IUPAC Name3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4(F)CCNCC4)CC3)c21
InChIInChI=1S/C24H32FN5O3/c1-28-21-17(16-7-13-29(14-8-16)15-24(25)9-11-26-12-10-24)3-2-4-18(21)30(23(28)33)19-5-6-20(31)27-22(19)32/h2-4,16,19,26H,5-15H2,1H3,(H,27,31,32)
InChIKeyDUBABVVNISIJCC-UHFFFAOYSA-N
XLogP1.59
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 163378041) is 3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4(F)CCNCC4)CC3)c21.
What is the InChIKey of 3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is DUBABVVNISIJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O3/c1-28-21-17(16-7-13-29(14-8-16)15-24(25)9-11-26-12-10-24)3-2-4-18(21)30(23(28)33)19-5-6-20(31)27-22(19)32/h2-4,16,19,26H,5-15H2,1H3,(H,27,31,32).
What are the key properties of 3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 457.55 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 163378041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).