2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide

C27H28FN5O3 — CID 3202427

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide
SMILESCCC(C)N(C(=O)Cn1nnc2ccccc21)C(C(=O)Nc1ccc(F)cc1)c1cccc(OC)c1
InChIInChI=1S/C27H28FN5O3/c1-4-18(2)33(25(34)17-32-24-11-6-5-10-23(24)30-31-32)26(19-8-7-9-22(16-19)36-3)27(35)29-21-14-12-20(28)13-15-21/h5-16,18,26H,4,17H2,1-3H3,(H,29,35)
InChIKeyPGDPKPHJJQYCML-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.59
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide (PubChem CID 3202427) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide
PubChem CID3202427
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide
SMILESCCC(C)N(C(=O)Cn1nnc2ccccc21)C(C(=O)Nc1ccc(F)cc1)c1cccc(OC)c1
InChIInChI=1S/C27H28FN5O3/c1-4-18(2)33(25(34)17-32-24-11-6-5-10-23(24)30-31-32)26(19-8-7-9-22(16-19)36-3)27(35)29-21-14-12-20(28)13-15-21/h5-16,18,26H,4,17H2,1-3H3,(H,29,35)
InChIKeyPGDPKPHJJQYCML-UHFFFAOYSA-N
XLogP4.59
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide (CID 3202427) is 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide is CCC(C)N(C(=O)Cn1nnc2ccccc21)C(C(=O)Nc1ccc(F)cc1)c1cccc(OC)c1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide?
The InChIKey is PGDPKPHJJQYCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-4-18(2)33(25(34)17-32-24-11-6-5-10-23(24)30-31-32)26(19-8-7-9-22(16-19)36-3)27(35)29-21-14-12-20(28)13-15-21/h5-16,18,26H,4,17H2,1-3H3,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide has a molecular weight of 489.55 g/mol, XLogP of 4.59, 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]-butan-2-ylamino]-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3202427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).