2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide

C22H19ClF3NO3 — CID 70985267

IUPAC2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide
SMILESCC(=O)C1=C(C(=O)Nc2ccc(OCc3ccccc3C(F)(F)F)c(Cl)c2)CCC1
InChIInChI=1S/C22H19ClF3NO3/c1-13(28)16-6-4-7-17(16)21(29)27-15-9-10-20(19(23)11-15)30-12-14-5-2-3-8-18(14)22(24,25)26/h2-3,5,8-11H,4,6-7,12H2,1H3,(H,27,29)
InChIKeyWZKWEOQVXGOZEA-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.95
Rot. Bonds6

About 2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide

2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide (PubChem CID 70985267) has the molecular formula C22H19ClF3NO3 and a molecular weight of 437.85 g/mol. Its IUPAC name is 2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide
PubChem CID70985267
Molecular FormulaC22H19ClF3NO3
Molecular Weight437.85 g/mol
Exact Mass437.10
IUPAC Name2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide
SMILESCC(=O)C1=C(C(=O)Nc2ccc(OCc3ccccc3C(F)(F)F)c(Cl)c2)CCC1
InChIInChI=1S/C22H19ClF3NO3/c1-13(28)16-6-4-7-17(16)21(29)27-15-9-10-20(19(23)11-15)30-12-14-5-2-3-8-18(14)22(24,25)26/h2-3,5,8-11H,4,6-7,12H2,1H3,(H,27,29)
InChIKeyWZKWEOQVXGOZEA-UHFFFAOYSA-N
XLogP5.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide?
The IUPAC name of 2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide (CID 70985267) is 2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide.
What is the SMILES notation for 2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide?
The canonical SMILES for 2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide is CC(=O)C1=C(C(=O)Nc2ccc(OCc3ccccc3C(F)(F)F)c(Cl)c2)CCC1.
What is the InChIKey of 2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide?
The InChIKey is WZKWEOQVXGOZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO3/c1-13(28)16-6-4-7-17(16)21(29)27-15-9-10-20(19(23)11-15)30-12-14-5-2-3-8-18(14)22(24,25)26/h2-3,5,8-11H,4,6-7,12H2,1H3,(H,27,29).
What are the key properties of 2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide?
2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide has a molecular weight of 437.85 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopentene-1-carboxamide is sourced from PubChem (CID 70985267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).