N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide

C24H21F2N5O2 — CID 171770170

IUPACN-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide
SMILESCC(=O)NCc1ccc(N(Cc2cc(F)cc(F)c2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C24H21F2N5O2/c1-16(32)27-13-17-6-8-21(9-7-17)30(14-18-10-19(25)12-20(26)11-18)24(33)15-31-23-5-3-2-4-22(23)28-29-31/h2-12H,13-15H2,1H3,(H,27,32)
InChIKeyKQZVLUQYORUKHR-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.58
Rot. Bonds7

About N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide

N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide (PubChem CID 171770170) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide
PubChem CID171770170
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC NameN-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide
SMILESCC(=O)NCc1ccc(N(Cc2cc(F)cc(F)c2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C24H21F2N5O2/c1-16(32)27-13-17-6-8-21(9-7-17)30(14-18-10-19(25)12-20(26)11-18)24(33)15-31-23-5-3-2-4-22(23)28-29-31/h2-12H,13-15H2,1H3,(H,27,32)
InChIKeyKQZVLUQYORUKHR-UHFFFAOYSA-N
XLogP3.58
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Methyl-2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)-1-benzotriazolyl]-1-piperidinyl]ethanone
CID 3229070
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(m-tolyl)acetamide
CID 863021
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(p-tolyl)acetamide
CID 733624
Cmdc.202100576, 19d
CID 156907378
1-(2,3-Dihydro-indol-1-yl)-2-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 645204
2-(4-Benzotriazol-1-yl-piperidin-1-yl)-N-indan-5-yl-acetamide
CID 645302
2-Benzotriazol-1-yl-N-cyclohexyl-acetamide
CID 648490
2-[4-(5-Methyl-benzotriazol-1-yl)-piperidin-1-yl]-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 648572
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 650975
N-Cyclopropyl-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 652281
2-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-N-indan-5-yl-acetamide
CID 652543
2-(1H-1,2,3-benzotriazol-1-yl)-N-benzylacetamide
CID 733623

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide?
The IUPAC name of N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide (CID 171770170) is N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide?
The canonical SMILES for N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide is CC(=O)NCc1ccc(N(Cc2cc(F)cc(F)c2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide?
The InChIKey is KQZVLUQYORUKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c1-16(32)27-13-17-6-8-21(9-7-17)30(14-18-10-19(25)12-20(26)11-18)24(33)15-31-23-5-3-2-4-22(23)28-29-31/h2-12H,13-15H2,1H3,(H,27,32).
What are the key properties of N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide?
N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide has a molecular weight of 449.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 171770170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).