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

C32H28FN5O6 — CID 43820586

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)Cn2nnc3ccccc32)cc1OC
InChIInChI=1S/C32H28FN5O6/c1-41-26-13-11-20(15-28(26)42-2)31(32(40)34-22-12-14-27-29(16-22)44-19-43-27)37(17-21-7-3-4-8-23(21)33)30(39)18-38-25-10-6-5-9-24(25)35-36-38/h3-16,31H,17-19H2,1-2H3,(H,34,40)
InChIKeyFXKAWKYBVUIXQX-UHFFFAOYSA-N
MW597.60 g/mol
LogP4.73
Rot. Bonds10

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

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 43820586) has the molecular formula C32H28FN5O6 and a molecular weight of 597.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID43820586
Molecular FormulaC32H28FN5O6
Molecular Weight597.60 g/mol
Exact Mass597.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)Cn2nnc3ccccc32)cc1OC
InChIInChI=1S/C32H28FN5O6/c1-41-26-13-11-20(15-28(26)42-2)31(32(40)34-22-12-14-27-29(16-22)44-19-43-27)37(17-21-7-3-4-8-23(21)33)30(39)18-38-25-10-6-5-9-24(25)35-36-38/h3-16,31H,17-19H2,1-2H3,(H,34,40)
InChIKeyFXKAWKYBVUIXQX-UHFFFAOYSA-N
XLogP4.73
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
CID 4196981
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 4246170
2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
CID 4109834
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide
CID 43820634
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide
CID 43820557
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 3397286
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4174248
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 43820313
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide
CID 1495684
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-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43819957
2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 3181796

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide (CID 43820586) is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)Cn2nnc3ccccc32)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is FXKAWKYBVUIXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O6/c1-41-26-13-11-20(15-28(26)42-2)31(32(40)34-22-12-14-27-29(16-22)44-19-43-27)37(17-21-7-3-4-8-23(21)33)30(39)18-38-25-10-6-5-9-24(25)35-36-38/h3-16,31H,17-19H2,1-2H3,(H,34,40).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 597.60 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 43820586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).