3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione

C24H36FN3O5 — CID 139460464

IUPAC3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione
SMILESCCC(O)(CC(O)N(C)CCCNC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C24H36FN3O5/c1-3-24(32,17-7-8-18(25)20(13-17)33-15-16-5-6-16)14-22(30)28(2)12-4-11-26-19-9-10-21(29)27-23(19)31/h7-8,13,16,19,22,26,30,32H,3-6,9-12,14-15H2,1-2H3,(H,27,29,31)
InChIKeyZMXKMSABYNMCCC-UHFFFAOYSA-N
MW465.57 g/mol
LogP1.64
Rot. Bonds13

About 3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione

3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione (PubChem CID 139460464) has the molecular formula C24H36FN3O5 and a molecular weight of 465.57 g/mol. Its IUPAC name is 3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione
PubChem CID139460464
Molecular FormulaC24H36FN3O5
Molecular Weight465.57 g/mol
Exact Mass465.26
IUPAC Name3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione
SMILESCCC(O)(CC(O)N(C)CCCNC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C24H36FN3O5/c1-3-24(32,17-7-8-18(25)20(13-17)33-15-16-5-6-16)14-22(30)28(2)12-4-11-26-19-9-10-21(29)27-23(19)31/h7-8,13,16,19,22,26,30,32H,3-6,9-12,14-15H2,1-2H3,(H,27,29,31)
InChIKeyZMXKMSABYNMCCC-UHFFFAOYSA-N
XLogP1.64
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide
CID 134558234
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(2,6-dioxopiperidin-3-yl)amino]pentane-1-sulfonamide
CID 135378834
3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione
CID 118863570
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide
CID 134541210
3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide
CID 140885285
3-[3-[3-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]methyl]triazol-4-yl]propylamino]piperidine-2,6-dione
CID 139460601
3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione
CID 90273490
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide
CID 146352870
3-[5-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpentyl]piperidine-2,6-dione
CID 147666390
6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118863567
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione
CID 134553801

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione?
The IUPAC name of 3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione (CID 139460464) is 3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione is CCC(O)(CC(O)N(C)CCCNC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione?
The InChIKey is ZMXKMSABYNMCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN3O5/c1-3-24(32,17-7-8-18(25)20(13-17)33-15-16-5-6-16)14-22(30)28(2)12-4-11-26-19-9-10-21(29)27-23(19)31/h7-8,13,16,19,22,26,30,32H,3-6,9-12,14-15H2,1-2H3,(H,27,29,31).
What are the key properties of 3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione?
3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione has a molecular weight of 465.57 g/mol, XLogP of 1.64, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione is sourced from PubChem (CID 139460464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).