N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide

C32H29FN2O6 — CID 4246170

IUPACN-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C32H29FN2O6/c1-38-26-14-12-22(17-28(26)39-2)31(32(37)34-24-13-15-27-29(18-24)41-20-40-27)35(19-23-10-6-7-11-25(23)33)30(36)16-21-8-4-3-5-9-21/h3-15,17-18,31H,16,19-20H2,1-2H3,(H,34,37)
InChIKeyIDHAWEDITCOTKC-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.52
Rot. Bonds10

About N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide

N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide (PubChem CID 4246170) has the molecular formula C32H29FN2O6 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide
PubChem CID4246170
Molecular FormulaC32H29FN2O6
Molecular Weight556.59 g/mol
Exact Mass556.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C32H29FN2O6/c1-38-26-14-12-22(17-28(26)39-2)31(32(37)34-24-13-15-27-29(18-24)41-20-40-27)35(19-23-10-6-7-11-25(23)33)30(36)16-21-8-4-3-5-9-21/h3-15,17-18,31H,16,19-20H2,1-2H3,(H,34,37)
InChIKeyIDHAWEDITCOTKC-UHFFFAOYSA-N
XLogP5.52
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 3460861
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
CID 43820586
N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43819957
2-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 43821479
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
CID 4196981
2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 43820938
(2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 1491999
2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide
CID 43821000
(2R)-N-(1,3-benzodioxol-5-yl)-2-(dibenzylamino)-2-phenylacetamide
CID 94233315
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide
CID 133237484
(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 1492321
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517821

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide (CID 4246170) is N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide is COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)Cc2ccccc2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide?
The InChIKey is IDHAWEDITCOTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O6/c1-38-26-14-12-22(17-28(26)39-2)31(32(37)34-24-13-15-27-29(18-24)41-20-40-27)35(19-23-10-6-7-11-25(23)33)30(36)16-21-8-4-3-5-9-21/h3-15,17-18,31H,16,19-20H2,1-2H3,(H,34,37).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide?
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide has a molecular weight of 556.59 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide is sourced from PubChem (CID 4246170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).