N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide

C20H16F5NO4 — CID 91981333

IUPACN-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCc1c(C(=O)C(C)(C)NC(=O)c2ccccc2C(F)(F)F)ccc2c1OC(F)(F)O2
InChIInChI=1S/C20H16F5NO4/c1-10-11(8-9-14-15(10)30-20(24,25)29-14)16(27)18(2,3)26-17(28)12-6-4-5-7-13(12)19(21,22)23/h4-9H,1-3H3,(H,26,28)
InChIKeyZGADRFAMMVXNQF-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.73
Rot. Bonds4

About N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide

N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 91981333) has the molecular formula C20H16F5NO4 and a molecular weight of 429.34 g/mol. Its IUPAC name is N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID91981333
Molecular FormulaC20H16F5NO4
Molecular Weight429.34 g/mol
Exact Mass429.10
IUPAC NameN-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCc1c(C(=O)C(C)(C)NC(=O)c2ccccc2C(F)(F)F)ccc2c1OC(F)(F)O2
InChIInChI=1S/C20H16F5NO4/c1-10-11(8-9-14-15(10)30-20(24,25)29-14)16(27)18(2,3)26-17(28)12-6-4-5-7-13(12)19(21,22)23/h4-9H,1-3H3,(H,26,28)
InChIKeyZGADRFAMMVXNQF-UHFFFAOYSA-N
XLogP4.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide (CID 91981333) is N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide is Cc1c(C(=O)C(C)(C)NC(=O)c2ccccc2C(F)(F)F)ccc2c1OC(F)(F)O2.
What is the InChIKey of N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is ZGADRFAMMVXNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5NO4/c1-10-11(8-9-14-15(10)30-20(24,25)29-14)16(27)18(2,3)26-17(28)12-6-4-5-7-13(12)19(21,22)23/h4-9H,1-3H3,(H,26,28).
What are the key properties of N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 429.34 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 91981333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).