2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide

C26H22F3NO4 — CID 21023815

IUPAC2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NC1CC1c1ccccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H22F3NO4/c27-26(28,29)18-8-5-16(6-9-18)14-32-22-4-2-1-3-19(22)20-13-21(20)30-25(31)12-17-7-10-23-24(11-17)34-15-33-23/h1-11,20-21H,12-15H2,(H,30,31)
InChIKeyGHOUYBNQURTLNG-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.23
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide (PubChem CID 21023815) has the molecular formula C26H22F3NO4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide
PubChem CID21023815
Molecular FormulaC26H22F3NO4
Molecular Weight469.46 g/mol
Exact Mass469.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NC1CC1c1ccccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H22F3NO4/c27-26(28,29)18-8-5-16(6-9-18)14-32-22-4-2-1-3-19(22)20-13-21(20)30-25(31)12-17-7-10-23-24(11-17)34-15-33-23/h1-11,20-21H,12-15H2,(H,30,31)
InChIKeyGHOUYBNQURTLNG-UHFFFAOYSA-N
XLogP5.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide (CID 21023815) is 2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide is O=C(Cc1ccc2c(c1)OCO2)NC1CC1c1ccccc1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide?
The InChIKey is GHOUYBNQURTLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4/c27-26(28,29)18-8-5-16(6-9-18)14-32-22-4-2-1-3-19(22)20-13-21(20)30-25(31)12-17-7-10-23-24(11-17)34-15-33-23/h1-11,20-21H,12-15H2,(H,30,31).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide has a molecular weight of 469.46 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]acetamide is sourced from PubChem (CID 21023815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).