2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C20H15F4NO4 — CID 21084763

IUPAC2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2F)CCC1
InChIInChI=1S/C20H15F4NO4/c21-16-10-12(11-4-7-13(8-5-11)29-20(22,23)24)6-9-17(16)25-18(26)14-2-1-3-15(14)19(27)28/h4-10H,1-3H2,(H,25,26)(H,27,28)
InChIKeyDBRJXMROBRZYJK-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.89
Rot. Bonds5

About 2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 21084763) has the molecular formula C20H15F4NO4 and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID21084763
Molecular FormulaC20H15F4NO4
Molecular Weight409.34 g/mol
Exact Mass409.09
IUPAC Name2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2F)CCC1
InChIInChI=1S/C20H15F4NO4/c21-16-10-12(11-4-7-13(8-5-11)29-20(22,23)24)6-9-17(16)25-18(26)14-2-1-3-15(14)19(27)28/h4-10H,1-3H2,(H,25,26)(H,27,28)
InChIKeyDBRJXMROBRZYJK-UHFFFAOYSA-N
XLogP4.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 21084763) is 2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2F)CCC1.
What is the InChIKey of 2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is DBRJXMROBRZYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO4/c21-16-10-12(11-4-7-13(8-5-11)29-20(22,23)24)6-9-17(16)25-18(26)14-2-1-3-15(14)19(27)28/h4-10H,1-3H2,(H,25,26)(H,27,28).
What are the key properties of 2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 409.34 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 21084763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).