2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide

C30H26FN5O3 — CID 3188591

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H26FN5O3/c1-39-25-17-15-24(16-18-25)36(28(37)20-35-27-10-6-5-9-26(27)33-34-35)29(22-11-13-23(31)14-12-22)30(38)32-19-21-7-3-2-4-8-21/h2-18,29H,19-20H2,1H3,(H,32,38)
InChIKeyBLGYAHLLNSFIGL-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.67
Rot. Bonds9

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide (PubChem CID 3188591) has the molecular formula C30H26FN5O3 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide
PubChem CID3188591
Molecular FormulaC30H26FN5O3
Molecular Weight523.57 g/mol
Exact Mass523.20
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H26FN5O3/c1-39-25-17-15-24(16-18-25)36(28(37)20-35-27-10-6-5-9-26(27)33-34-35)29(22-11-13-23(31)14-12-22)30(38)32-19-21-7-3-2-4-8-21/h2-18,29H,19-20H2,1H3,(H,32,38)
InChIKeyBLGYAHLLNSFIGL-UHFFFAOYSA-N
XLogP4.67
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Asn04885796
CID 3191600
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CID 155924389
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 646800
2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(2-furanylmethyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 650168
2-[(2-Benzotriazol-1-yl-acetyl)-furan-2-ylmethyl-amino]-N-cyclohexyl-2-(4-fluoro-phenyl)-acetamide
CID 651373
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 3181848
2-[(4-Acetylamino-phenyl)-(2-benzotriazol-1-yl-acetyl)-amino]-2-(4-methoxy-phenyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3191469
2-[(2-Benzoimidazol-1-yl-acetyl)-(4-methoxy-phenyl)-amino]-N-cyclohexyl-2-phenyl-acetamide
CID 3202304
2-[(2-Benzotriazol-1-yl-acetyl)-cyclopropyl-amino]-N-(4-fluoro-phenyl)-2-(3-methoxy-phenyl)-acetamide
CID 3202425
4-Methoxy-benzoic acid N'-{2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetyl}-hydrazide
CID 3229068
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 4802476
N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide
CID 1088599

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide (CID 3188591) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide?
The InChIKey is BLGYAHLLNSFIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O3/c1-39-25-17-15-24(16-18-25)36(28(37)20-35-27-10-6-5-9-26(27)33-34-35)29(22-11-13-23(31)14-12-22)30(38)32-19-21-7-3-2-4-8-21/h2-18,29H,19-20H2,1H3,(H,32,38).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide has a molecular weight of 523.57 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-benzyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3188591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).