2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide

C28H30FN5O3 — CID 3195520

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C28H30FN5O3/c1-28(2,3)30-27(36)26(20-8-7-9-22(16-20)37-4)33(17-19-12-14-21(29)15-13-19)25(35)18-34-24-11-6-5-10-23(24)31-32-34/h5-16,26H,17-18H2,1-4H3,(H,30,36)
InChIKeyMJXHKYTYEKKHDD-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.26
Rot. Bonds8

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide (PubChem CID 3195520) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide
PubChem CID3195520
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C28H30FN5O3/c1-28(2,3)30-27(36)26(20-8-7-9-22(16-20)37-4)33(17-19-12-14-21(29)15-13-19)25(35)18-34-24-11-6-5-10-23(24)31-32-34/h5-16,26H,17-18H2,1-4H3,(H,30,36)
InChIKeyMJXHKYTYEKKHDD-UHFFFAOYSA-N
XLogP4.26
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
CID 98102594
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196219
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 98102688
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3198103
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-methoxyphenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196214
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098855
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457179
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 4625190
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 43820232
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457435
2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3195976

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide (CID 3195520) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide is COc1cccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)c1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide?
The InChIKey is MJXHKYTYEKKHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-28(2,3)30-27(36)26(20-8-7-9-22(16-20)37-4)33(17-19-12-14-21(29)15-13-19)25(35)18-34-24-11-6-5-10-23(24)31-32-34/h5-16,26H,17-18H2,1-4H3,(H,30,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 503.58 g/mol, XLogP of 4.26, 8 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]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3195520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).