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

C21H19F2NO4 — CID 170566729

IUPAC2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(N(C)C(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIInChI=1S/C21H19F2NO4/c1-24(20(25)15-7-4-8-16(15)21(26)27)19-17(22)10-13(11-18(19)23)12-5-3-6-14(9-12)28-2/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,27)/i2D3
InChIKeyXYDNVRJYJNPIDP-BMSJAHLVSA-N
MW390.40 g/mol
LogP4.17
Rot. Bonds6

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

2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 170566729) has the molecular formula C21H19F2NO4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid
PubChem CID170566729
Molecular FormulaC21H19F2NO4
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Name2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(N(C)C(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIInChI=1S/C21H19F2NO4/c1-24(20(25)15-7-4-8-16(15)21(26)27)19-17(22)10-13(11-18(19)23)12-5-3-6-14(9-12)28-2/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,27)/i2D3
InChIKeyXYDNVRJYJNPIDP-BMSJAHLVSA-N
XLogP4.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 171736182
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
calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
CID 164512938
2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid
CID 22042535
2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid
CID 142204466
3-fluoro-5-(3-methoxyphenyl)-4-methylbenzoic acid
CID 176508636
3-chloro-5-(3-methoxyphenyl)benzoic acid
CID 53225426

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid (CID 170566729) is 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid is [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(N(C)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]-methylcarbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is XYDNVRJYJNPIDP-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-24(20(25)15-7-4-8-16(15)21(26)27)19-17(22)10-13(11-18(19)23)12-5-3-6-14(9-12)28-2/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,27)/i2D3.
What are the key properties of 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid?
2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 170566729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).