N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide

C24H20FN5O4 — CID 1489690

IUPACN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20FN5O4/c25-17-7-5-16(6-8-17)12-29(24(32)14-30-20-4-2-1-3-19(20)27-28-30)13-23(31)26-18-9-10-21-22(11-18)34-15-33-21/h1-11H,12-15H2,(H,26,31)
InChIKeyLWQCYQFPUKRNOA-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.97
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide

N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 1489690) has the molecular formula C24H20FN5O4 and a molecular weight of 461.45 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID1489690
Molecular FormulaC24H20FN5O4
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20FN5O4/c25-17-7-5-16(6-8-17)12-29(24(32)14-30-20-4-2-1-3-19(20)27-28-30)13-23(31)26-18-9-10-21-22(11-18)34-15-33-21/h1-11H,12-15H2,(H,26,31)
InChIKeyLWQCYQFPUKRNOA-UHFFFAOYSA-N
XLogP2.97
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide (CID 1489690) is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide is O=C(CN(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is LWQCYQFPUKRNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O4/c25-17-7-5-16(6-8-17)12-29(24(32)14-30-20-4-2-1-3-19(20)27-28-30)13-23(31)26-18-9-10-21-22(11-18)34-15-33-21/h1-11H,12-15H2,(H,26,31).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide?
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 461.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(benzotriazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 1489690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).