2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile

C21H16F2N4O3 — CID 16624154

IUPAC2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
SMILESCC1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O
InChIInChI=1S/C21H16F2N4O3/c1-21(14-5-7-15(8-6-14)30-19(22)23)18(28)27(20(29)25-21)12-13-11-26-9-3-2-4-17(26)16(13)10-24/h2-9,11,19H,12H2,1H3,(H,25,29)
InChIKeyNLBMDXFAFXWCJN-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.38
Rot. Bonds5

About 2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile

2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile (PubChem CID 16624154) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
PubChem CID16624154
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
SMILESCC1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O
InChIInChI=1S/C21H16F2N4O3/c1-21(14-5-7-15(8-6-14)30-19(22)23)18(28)27(20(29)25-21)12-13-11-26-9-3-2-4-17(26)16(13)10-24/h2-9,11,19H,12H2,1H3,(H,25,29)
InChIKeyNLBMDXFAFXWCJN-UHFFFAOYSA-N
XLogP3.38
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 16624144
2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 16624142
2-[[(4R)-4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 95309776
5-[4-(difluoromethoxy)phenyl]-3-[(2-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 42964381
5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[(3-propan-2-yloxyphenyl)methyl]imidazolidine-2,4-dione
CID 56684761
3-[(4-bromophenyl)methyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 17404717
(5S)-5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazolidine-2,4-dione
CID 7181454
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 7264902
4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55410147
3-[[(4R)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 92509722
(5R)-3-butyl-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 51932049
2-[(4R)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 2703290

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile (CID 16624154) is 2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile is CC1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O.
What is the InChIKey of 2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?
The InChIKey is NLBMDXFAFXWCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c1-21(14-5-7-15(8-6-14)30-19(22)23)18(28)27(20(29)25-21)12-13-11-26-9-3-2-4-17(26)16(13)10-24/h2-9,11,19H,12H2,1H3,(H,25,29).
What are the key properties of 2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?
2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile has a molecular weight of 410.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 16624154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).