3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide

C20H19F2N3O3 — CID 175921146

IUPAC3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide
SMILES[2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(C3CCC(C(N)=O)=C3C(N)=NO)c(F)c2)c1
InChIInChI=1S/C20H19F2N3O3/c1-28-12-4-2-3-10(7-12)11-8-15(21)18(16(22)9-11)13-5-6-14(20(24)26)17(13)19(23)25-27/h2-4,7-9,13,27H,5-6H2,1H3,(H2,23,25)(H2,24,26)/i1D3
InChIKeyVYPMLZZOIGXYDW-FIBGUPNXSA-N
MW390.40 g/mol
LogP3.05
Rot. Bonds6

About 3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide

3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide (PubChem CID 175921146) has the molecular formula C20H19F2N3O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide.

Molecular Properties

Compound Name3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide
PubChem CID175921146
Molecular FormulaC20H19F2N3O3
Molecular Weight390.40 g/mol
Exact Mass390.16
IUPAC Name3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide
SMILES[2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(C3CCC(C(N)=O)=C3C(N)=NO)c(F)c2)c1
InChIInChI=1S/C20H19F2N3O3/c1-28-12-4-2-3-10(7-12)11-8-15(21)18(16(22)9-11)13-5-6-14(20(24)26)17(13)19(23)25-27/h2-4,7-9,13,27H,5-6H2,1H3,(H2,23,25)(H2,24,26)/i1D3
InChIKeyVYPMLZZOIGXYDW-FIBGUPNXSA-N
XLogP3.05
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid
CID 170566729
2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 170566727
2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide
CID 176646698
4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
CID 165401861
carbanide;[2,6-difluoro-4-(3-methoxyphenyl)phenyl]azanium
CID 158254960
2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid
CID 22042535
3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid
CID 175972946
4-(3-cyclopentyloxyphenyl)-2,6-difluoroaniline
CID 66997224
3-bromo-5-(3-methoxyphenyl)benzamide
CID 170460020
3-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
CID 171736148
2,3-difluoro-5-(3-methoxyphenyl)aniline
CID 165495342
[6-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl] carbamate
CID 175568925

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide?
The IUPAC name of 3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide (CID 175921146) is 3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide.
What is the SMILES notation for 3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide?
The canonical SMILES for 3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide is [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(C3CCC(C(N)=O)=C3C(N)=NO)c(F)c2)c1.
What is the InChIKey of 3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide?
The InChIKey is VYPMLZZOIGXYDW-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-28-12-4-2-3-10(7-12)11-8-15(21)18(16(22)9-11)13-5-6-14(20(24)26)17(13)19(23)25-27/h2-4,7-9,13,27H,5-6H2,1H3,(H2,23,25)(H2,24,26)/i1D3.
What are the key properties of 3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide?
3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide is sourced from PubChem (CID 175921146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).