N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H20F3NO3 — CID 69199366

IUPACN-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC(c1ccccc1)c1ccc(C(F)(F)F)cc1)C1COc2ccccc2O1
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)18-12-10-17(11-13-18)19(16-6-2-1-3-7-16)14-28-23(29)22-15-30-20-8-4-5-9-21(20)31-22/h1-13,19,22H,14-15H2,(H,28,29)
InChIKeyIPOBLPSISCFSTL-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.79
Rot. Bonds5

About N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 69199366) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID69199366
Molecular FormulaC24H20F3NO3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC NameN-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC(c1ccccc1)c1ccc(C(F)(F)F)cc1)C1COc2ccccc2O1
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)18-12-10-17(11-13-18)19(16-6-2-1-3-7-16)14-28-23(29)22-15-30-20-8-4-5-9-21(20)31-22/h1-13,19,22H,14-15H2,(H,28,29)
InChIKeyIPOBLPSISCFSTL-UHFFFAOYSA-N
XLogP4.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 86980925
N-[[4-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 102560421
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47932758
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834
(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41173464
4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid
CID 103153088
N-[2-(furan-2-yl)-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 131701825
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90550610
N-(4-chloro-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114306218
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62665744
(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2114078

Frequently Asked Questions

What is the IUPAC name of N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 69199366) is N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCC(c1ccccc1)c1ccc(C(F)(F)F)cc1)C1COc2ccccc2O1.
What is the InChIKey of N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IPOBLPSISCFSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3/c25-24(26,27)18-12-10-17(11-13-18)19(16-6-2-1-3-7-16)14-28-23(29)22-15-30-20-8-4-5-9-21(20)31-22/h1-13,19,22H,14-15H2,(H,28,29).
What are the key properties of N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 427.42 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 69199366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).