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

C30H25F2N5O3 — CID 4625190

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2ccc(F)cc2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C30H25F2N5O3/c1-40-25-16-14-24(15-17-25)33-30(39)29(21-8-12-23(32)13-9-21)36(18-20-6-10-22(31)11-7-20)28(38)19-37-27-5-3-2-4-26(27)34-35-37/h2-17,29H,18-19H2,1H3,(H,33,39)
InChIKeyJBODEGFGXJEWIM-UHFFFAOYSA-N
MW541.56 g/mol
LogP5.13
Rot. Bonds9

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

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide (PubChem CID 4625190) has the molecular formula C30H25F2N5O3 and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide
PubChem CID4625190
Molecular FormulaC30H25F2N5O3
Molecular Weight541.56 g/mol
Exact Mass541.19
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2ccc(F)cc2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C30H25F2N5O3/c1-40-25-16-14-24(15-17-25)33-30(39)29(21-8-12-23(32)13-9-21)36(18-20-6-10-22(31)11-7-20)28(38)19-37-27-5-3-2-4-26(27)34-35-37/h2-17,29H,18-19H2,1H3,(H,33,39)
InChIKeyJBODEGFGXJEWIM-UHFFFAOYSA-N
XLogP5.13
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide
CID 43820186
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide
CID 3281823
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide
CID 1495671
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 3397286
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4116358
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide
CID 1435847
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide
CID 1495674
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 43820232
2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
CID 4109834
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 43820193
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide
CID 43820731
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098632

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide (CID 4625190) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C(c2ccc(F)cc2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide?
The InChIKey is JBODEGFGXJEWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O3/c1-40-25-16-14-24(15-17-25)33-30(39)29(21-8-12-23(32)13-9-21)36(18-20-6-10-22(31)11-7-20)28(38)19-37-27-5-3-2-4-26(27)34-35-37/h2-17,29H,18-19H2,1H3,(H,33,39).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 541.56 g/mol, XLogP of 5.13, 9 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]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4625190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).