3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid

C20H20FNO3 — CID 175972946

IUPAC3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cccc(-c2ccc(NCC3=C(C(=O)O)C([2H])([2H])C([2H])([2H])C3([2H])[2H])c(F)c2)c1
InChIInChI=1S/C20H20FNO3/c1-25-16-6-2-4-13(10-16)14-8-9-19(18(21)11-14)22-12-15-5-3-7-17(15)20(23)24/h2,4,6,8-11,22H,3,5,7,12H2,1H3,(H,23,24)/i1D3,3D2,5D2,7D2
InChIKeyCMHCHSJOFYBGQC-NPNXCVMYSA-N
MW350.44 g/mol
LogP4.48
Rot. Bonds7

About 3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid

3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid (PubChem CID 175972946) has the molecular formula C20H20FNO3 and a molecular weight of 350.44 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid
PubChem CID175972946
Molecular FormulaC20H20FNO3
Molecular Weight350.44 g/mol
Exact Mass350.20
IUPAC Name3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cccc(-c2ccc(NCC3=C(C(=O)O)C([2H])([2H])C([2H])([2H])C3([2H])[2H])c(F)c2)c1
InChIInChI=1S/C20H20FNO3/c1-25-16-6-2-4-13(10-16)14-8-9-19(18(21)11-14)22-12-15-5-3-7-17(15)20(23)24/h2,4,6,8-11,22H,3,5,7,12H2,1H3,(H,23,24)/i1D3,3D2,5D2,7D2
InChIKeyCMHCHSJOFYBGQC-NPNXCVMYSA-N
XLogP4.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
CID 171736148
4-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
CID 165401861
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-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid
CID 22042535
5-cyclopropyl-2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid
CID 24988290
2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide
CID 176646698
calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
CID 164512938
N-[2-fluoro-4-[2-hydroxy-3-(3-methoxyphenyl)phenyl]phenyl]acetamide
CID 166167308
2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 171736182
lithium 3-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-4-carboxylate
CID 24987185
3-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-2-(N'-hydroxycarbamimidoyl)cyclopentene-1-carboxamide
CID 175921146

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid (CID 175972946) is 3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid is [2H]C([2H])([2H])Oc1cccc(-c2ccc(NCC3=C(C(=O)O)C([2H])([2H])C([2H])([2H])C3([2H])[2H])c(F)c2)c1.
What is the InChIKey of 3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid?
The InChIKey is CMHCHSJOFYBGQC-NPNXCVMYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-25-16-6-2-4-13(10-16)14-8-9-19(18(21)11-14)22-12-15-5-3-7-17(15)20(23)24/h2,4,6,8-11,22H,3,5,7,12H2,1H3,(H,23,24)/i1D3,3D2,5D2,7D2.
What are the key properties of 3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid?
3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 175972946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).