N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C22H21F3N2O4 — CID 42790063

IUPACN-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCC(=O)N(Cc1ccc(C(F)(F)F)cc1)CC1CC(c2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C22H21F3N2O4/c1-2-21(28)27(11-14-3-6-16(7-4-14)22(23,24)25)12-17-10-18(26-31-17)15-5-8-19-20(9-15)30-13-29-19/h3-9,17H,2,10-13H2,1H3
InChIKeyDAMYPBXPYLCRNZ-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.37
Rot. Bonds6

About N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 42790063) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID42790063
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCC(=O)N(Cc1ccc(C(F)(F)F)cc1)CC1CC(c2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C22H21F3N2O4/c1-2-21(28)27(11-14-3-6-16(7-4-14)22(23,24)25)12-17-10-18(26-31-17)15-5-8-19-20(9-15)30-13-29-19/h3-9,17H,2,10-13H2,1H3
InChIKeyDAMYPBXPYLCRNZ-UHFFFAOYSA-N
XLogP4.37
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 46127414
N-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 46137904
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide
CID 42815883
N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 93115713
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 83279976
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-ethyl-2-methylpropanamide
CID 24715582
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42790368
N-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 93115672
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 42790080
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-benzylcyclopentanecarboxamide
CID 42790060
N-[[(5R)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 93115712
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide
CID 42666358

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 42790063) is N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)CC1CC(c2ccc3c(c2)OCO3)=NO1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is DAMYPBXPYLCRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-2-21(28)27(11-14-3-6-16(7-4-14)22(23,24)25)12-17-10-18(26-31-17)15-5-8-19-20(9-15)30-13-29-19/h3-9,17H,2,10-13H2,1H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 434.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 42790063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).