2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid

C22H21F2NO5 — CID 170566727

IUPAC2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(N(CCO)C(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIInChI=1S/C22H21F2NO5/c1-30-15-5-2-4-13(10-15)14-11-18(23)20(19(24)12-14)25(8-9-26)21(27)16-6-3-7-17(16)22(28)29/h2,4-5,10-12,26H,3,6-9H2,1H3,(H,28,29)/i1D3
InChIKeyXEYYMVUZWGFQDT-FIBGUPNXSA-N
MW420.43 g/mol
LogP3.53
Rot. Bonds8

About 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid

2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 170566727) has the molecular formula C22H21F2NO5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID170566727
Molecular FormulaC22H21F2NO5
Molecular Weight420.43 g/mol
Exact Mass420.16
IUPAC Name2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(N(CCO)C(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIInChI=1S/C22H21F2NO5/c1-30-15-5-2-4-13(10-15)14-11-18(23)20(19(24)12-14)25(8-9-26)21(27)16-6-3-7-17(16)22(28)29/h2,4-5,10-12,26H,3,6-9H2,1H3,(H,28,29)/i1D3
InChIKeyXEYYMVUZWGFQDT-FIBGUPNXSA-N
XLogP3.53
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid
CID 170566729
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-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide
CID 176646698
3,3,4,4,5,5-hexadeuterio-2-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]anilino]methyl]cyclopentene-1-carboxylic acid
CID 175972946
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
2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid
CID 22042535
calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
CID 164512938
2-[3-fluoro-5-(3-methoxyphenyl)phenyl]acetic acid
CID 165436057
3-fluoro-5-(3-methoxyphenyl)-4-methylbenzoic acid
CID 176508636
1-(2-hydroxyethyl)-1-(3-methoxyphenyl)urea
CID 91413546

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid (CID 170566727) is 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid is [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(N(CCO)C(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1.
What is the InChIKey of 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is XEYYMVUZWGFQDT-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H21F2NO5/c1-30-15-5-2-4-13(10-15)14-11-18(23)20(19(24)12-14)25(8-9-26)21(27)16-6-3-7-17(16)22(28)29/h2,4-5,10-12,26H,3,6-9H2,1H3,(H,28,29)/i1D3.
What are the key properties of 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid?
2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 420.43 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-(2-hydroxyethyl)carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 170566727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).