2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C20H17F3N2O4 — CID 21084792

IUPAC2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H17F3N2O4/c1-29-17-8-6-12(10-24-17)11-5-7-16(15(9-11)20(21,22)23)25-18(26)13-3-2-4-14(13)19(27)28/h5-10H,2-4H2,1H3,(H,25,26)(H,27,28)
InChIKeyQZGMHEXJIMHNQR-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.28
Rot. Bonds5

About 2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 21084792) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID21084792
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H17F3N2O4/c1-29-17-8-6-12(10-24-17)11-5-7-16(15(9-11)20(21,22)23)25-18(26)13-3-2-4-14(13)19(27)28/h5-10H,2-4H2,1H3,(H,25,26)(H,27,28)
InChIKeyQZGMHEXJIMHNQR-UHFFFAOYSA-N
XLogP4.28
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 21084792) is 2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid is COc1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is QZGMHEXJIMHNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-29-17-8-6-12(10-24-17)11-5-7-16(15(9-11)20(21,22)23)25-18(26)13-3-2-4-14(13)19(27)28/h5-10H,2-4H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 406.36 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 21084792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).