2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide

C28H29FN6O3 — CID 46897845

IUPAC2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2cccc(F)c2)cc1
InChIInChI=1S/C28H29FN6O3/c1-18(36)30-21-12-14-22(15-13-21)35(25(37)17-34-24-11-6-5-10-23(24)32-33-34)26(27(38)31-28(2,3)4)19-8-7-9-20(29)16-19/h5-16,26H,17H2,1-4H3,(H,30,36)(H,31,38)
InChIKeyCXEQFMIHPNTTGL-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.22
Rot. Bonds7

About 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide (PubChem CID 46897845) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide
PubChem CID46897845
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2cccc(F)c2)cc1
InChIInChI=1S/C28H29FN6O3/c1-18(36)30-21-12-14-22(15-13-21)35(25(37)17-34-24-11-6-5-10-23(24)32-33-34)26(27(38)31-28(2,3)4)19-8-7-9-20(29)16-19/h5-16,26H,17H2,1-4H3,(H,30,36)(H,31,38)
InChIKeyCXEQFMIHPNTTGL-UHFFFAOYSA-N
XLogP4.22
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Cmdc.202100576, 19b
CID 156907376
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
[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-m-tolyl-methanone
CID 645649
Cyclohexyl-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-methanone
CID 654720
2-(1H-1,2,3-benzotriazol-1-yl)-N-benzylacetamide
CID 733623
2-(1H-1,2,3-benzotriazol-1-yl)-N-(2-methylphenyl)acetamide
CID 863036
3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide
CID 863078
[4-(Benzotriazol-1-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 1469544
2-(4-Benzotriazol-1-yl-piperidin-1-yl)-N-o-tolyl-acetamide
CID 1469608
2-[(2-Benzotriazol-1-yl-acetyl)-(4-fluoro-phenyl)-amino]-N-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-acetamide
CID 3185164

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide?
The IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide (CID 46897845) is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide is CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2cccc(F)c2)cc1.
What is the InChIKey of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide?
The InChIKey is CXEQFMIHPNTTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-18(36)30-21-12-14-22(15-13-21)35(25(37)17-34-24-11-6-5-10-23(24)32-33-34)26(27(38)31-28(2,3)4)19-8-7-9-20(29)16-19/h5-16,26H,17H2,1-4H3,(H,30,36)(H,31,38).
What are the key properties of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide?
2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide has a molecular weight of 516.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 46897845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).