N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide

C19H17F3N2O4 — CID 48524539

IUPACN-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide
SMILESCC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F3N2O4/c1-11(25)23-14-5-4-13(19(20,21)22)9-15(14)24-18(26)7-3-12-2-6-16-17(8-12)28-10-27-16/h2,4-6,8-9H,3,7,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyOHAJQNAUNCXCLH-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.96
Rot. Bonds5

About N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide

N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 48524539) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound NameN-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide
PubChem CID48524539
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC NameN-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide
SMILESCC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F3N2O4/c1-11(25)23-14-5-4-13(19(20,21)22)9-15(14)24-18(26)7-3-12-2-6-16-17(8-12)28-10-27-16/h2,4-6,8-9H,3,7,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyOHAJQNAUNCXCLH-UHFFFAOYSA-N
XLogP3.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]propanamide
CID 43068458
3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 16574669
3-(1,3-benzodioxol-5-yl)-N-(2,4-dibromophenyl)propanamide
CID 16574686
2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892
N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide
CID 31967410
N-[4-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2,2-dimethylpropanamide
CID 24641729
3-(1,3-benzodioxol-5-yl)-N-(2,6-diethylphenyl)propanamide
CID 16574716
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide
CID 119618243
3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 115594806
3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 17423969
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
3-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522758

Frequently Asked Questions

What is the IUPAC name of N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide (CID 48524539) is N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide is CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is OHAJQNAUNCXCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-11(25)23-14-5-4-13(19(20,21)22)9-15(14)24-18(26)7-3-12-2-6-16-17(8-12)28-10-27-16/h2,4-6,8-9H,3,7,10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide?
N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 394.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 48524539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).