2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C29H32FN5O3 — CID 3196249

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C29H32FN5O3/c1-5-29(2,3)31-28(37)27(20-14-16-22(38-4)17-15-20)34(18-21-10-6-7-11-23(21)30)26(36)19-35-25-13-9-8-12-24(25)32-33-35/h6-17,27H,5,18-19H2,1-4H3,(H,31,37)
InChIKeyUDHVKCNBSNEFDH-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.65
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 3196249) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
PubChem CID3196249
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C29H32FN5O3/c1-5-29(2,3)31-28(37)27(20-14-16-22(38-4)17-15-20)34(18-21-10-6-7-11-23(21)30)26(36)19-35-25-13-9-8-12-24(25)32-33-35/h6-17,27H,5,18-19H2,1-4H3,(H,31,37)
InChIKeyUDHVKCNBSNEFDH-UHFFFAOYSA-N
XLogP4.65
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196213
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196248
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196026
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196245
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196214
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196219
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-2-(4-ethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196196
2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3195976
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195927
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 98101325
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
CID 98102594
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101142

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 3196249) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is UDHVKCNBSNEFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-5-29(2,3)31-28(37)27(20-14-16-22(38-4)17-15-20)34(18-21-10-6-7-11-23(21)30)26(36)19-35-25-13-9-8-12-24(25)32-33-35/h6-17,27H,5,18-19H2,1-4H3,(H,31,37).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 517.61 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 3196249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).