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

C24H32FN5O3 — CID 170953540

IUPAC3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCCCC4)CC3)c(F)c21
InChIInChI=1S/C24H32FN5O3/c1-27-22-18(30(24(27)33)19-9-10-20(31)26-23(19)32)8-7-17(21(22)25)29-13-11-28(12-14-29)15-16-5-3-2-4-6-16/h7-8,16,19H,2-6,9-15H2,1H3,(H,26,31,32)
InChIKeyRHORAQDFIMIBAC-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.16
Rot. Bonds4

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

3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170953540) has the molecular formula C24H32FN5O3 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID170953540
Molecular FormulaC24H32FN5O3
Molecular Weight457.55 g/mol
Exact Mass457.25
IUPAC Name3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCCCC4)CC3)c(F)c21
InChIInChI=1S/C24H32FN5O3/c1-27-22-18(30(24(27)33)19-9-10-20(31)26-23(19)32)8-7-17(21(22)25)29-13-11-28(12-14-29)15-16-5-3-2-4-6-16/h7-8,16,19H,2-6,9-15H2,1H3,(H,26,31,32)
InChIKeyRHORAQDFIMIBAC-UHFFFAOYSA-N
XLogP2.16
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 164568094
3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170953350
3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120332
3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177065282
[(2S,4S)-2-tert-butyl-4-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methylcyclobutyl]carbamic acid
CID 174235610
3-[4-[4-[(1-fluorocyclohexyl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 174347640
tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 164567028
3-[4-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
3-[5-[4-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3,4-dimethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166790702
2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde
CID 166948213
3-[5-[4-[[4-(2-aminoethoxy)cyclohexyl]methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166118191
ethane;3-(4-fluoro-3-methyl-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170952758

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170953540) is 3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCCCC4)CC3)c(F)c21.
What is the InChIKey of 3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is RHORAQDFIMIBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O3/c1-27-22-18(30(24(27)33)19-9-10-20(31)26-23(19)32)8-7-17(21(22)25)29-13-11-28(12-14-29)15-16-5-3-2-4-6-16/h7-8,16,19H,2-6,9-15H2,1H3,(H,26,31,32).
What are the key properties of 3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 457.55 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(cyclohexylmethyl)piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170953540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).