2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide

C21H17F2N3O3 — CID 176646698

IUPAC2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide
SMILES[2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)N[N+]#[C-])CCC3)c(F)c2)c1
InChIInChI=1S/C21H17F2N3O3/c1-24-26-21(28)16-8-4-7-15(16)20(27)25-19-17(22)10-13(11-18(19)23)12-5-3-6-14(9-12)29-2/h3,5-6,9-11H,4,7-8H2,2H3,(H,25,27)(H,26,28)/i2D3
InChIKeyJKJSBKXSZMNILX-BMSJAHLVSA-N
MW400.40 g/mol
LogP4.01
Rot. Bonds6

About 2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide

2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide (PubChem CID 176646698) has the molecular formula C21H17F2N3O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide
PubChem CID176646698
Molecular FormulaC21H17F2N3O3
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide
SMILES[2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)N[N+]#[C-])CCC3)c(F)c2)c1
InChIInChI=1S/C21H17F2N3O3/c1-24-26-21(28)16-8-4-7-15(16)20(27)25-19-17(22)10-13(11-18(19)23)12-5-3-6-14(9-12)29-2/h3,5-6,9-11H,4,7-8H2,2H3,(H,25,27)(H,26,28)/i2D3
InChIKeyJKJSBKXSZMNILX-BMSJAHLVSA-N
XLogP4.01
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
CID 165401861
2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 171736182
2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid
CID 170566729
calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
CID 164512938
2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 170566727
[2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate
CID 87662420
3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide
CID 175921146
3-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
CID 171736148
3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid
CID 175972946
N-[2-fluoro-4-(3-methylphenyl)phenyl]-2-prop-1-en-2-ylcyclopentene-1-carboxamide
CID 138668366
[2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate
CID 58503578
carbanide;[2,6-difluoro-4-(3-methoxyphenyl)phenyl]azanium
CID 158254960

Frequently Asked Questions

What is the IUPAC name of 2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide?
The IUPAC name of 2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide (CID 176646698) is 2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide?
The canonical SMILES for 2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide is [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)N[N+]#[C-])CCC3)c(F)c2)c1.
What is the InChIKey of 2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide?
The InChIKey is JKJSBKXSZMNILX-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-24-26-21(28)16-8-4-7-15(16)20(27)25-19-17(22)10-13(11-18(19)23)12-5-3-6-14(9-12)29-2/h3,5-6,9-11H,4,7-8H2,2H3,(H,25,27)(H,26,28)/i2D3.
What are the key properties of 2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide?
2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide has a molecular weight of 400.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide is sourced from PubChem (CID 176646698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).