(5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one

C28H34FN3O3 — CID 142917465

IUPAC(5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC[C@]1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(c3ccc4c(c3)OCCO4)CC2)C1=O
InChIInChI=1S/C28H34FN3O3/c1-3-28(23-6-8-24(29)9-7-23)27(33)32(20(2)30-28)14-4-13-31-15-11-21(12-16-31)22-5-10-25-26(19-22)35-18-17-34-25/h5-10,19,21H,3-4,11-18H2,1-2H3/t28-/m1/s1
InChIKeyTXYRLRYXZYKKRC-MUUNZHRXSA-N
MW479.60 g/mol
LogP4.73
Rot. Bonds7

About (5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one

(5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 142917465) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is (5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID142917465
Molecular FormulaC28H34FN3O3
Molecular Weight479.60 g/mol
Exact Mass479.26
IUPAC Name(5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC[C@]1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(c3ccc4c(c3)OCCO4)CC2)C1=O
InChIInChI=1S/C28H34FN3O3/c1-3-28(23-6-8-24(29)9-7-23)27(33)32(20(2)30-28)14-4-13-31-15-11-21(12-16-31)22-5-10-25-26(19-22)35-18-17-34-25/h5-10,19,21H,3-4,11-18H2,1-2H3/t28-/m1/s1
InChIKeyTXYRLRYXZYKKRC-MUUNZHRXSA-N
XLogP4.73
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one with MolForge

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Related Compounds

3-[[1-[3-(1,3-Benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10460423
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile
CID 59138206
(5R)-3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917279
5,5-Bis(4-fluorophenyl)-2-methyl-3-[3-(4-phenoxypiperidin-1-yl)propyl]imidazol-4-one
CID 142917376
3-[[1-[3-(1,3-Benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one
CID 142917393
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one
CID 142917403
5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917412
3-[3-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917495
5,5-Bis(4-fluorophenyl)-3-[2-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-propan-2-ylimidazol-4-one
CID 142917514
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917608
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one
CID 142917617
5,5-Bis(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one
CID 142917662

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of (5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one (CID 142917465) is (5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for (5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for (5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one is CC[C@]1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(c3ccc4c(c3)OCCO4)CC2)C1=O.
What is the InChIKey of (5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is TXYRLRYXZYKKRC-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-3-28(23-6-8-24(29)9-7-23)27(33)32(20(2)30-28)14-4-13-31-15-11-21(12-16-31)22-5-10-25-26(19-22)35-18-17-34-25/h5-10,19,21H,3-4,11-18H2,1-2H3/t28-/m1/s1.
What are the key properties of (5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
(5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 479.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 142917465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).