2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide

C27H22FN5O3 — CID 3202431

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)C(c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H22FN5O3/c28-20-12-14-21(15-13-20)29-27(35)26(19-7-2-1-3-8-19)32(17-22-9-6-16-36-22)25(34)18-33-24-11-5-4-10-23(24)30-31-33/h1-16,26H,17-18H2,(H,29,35)
InChIKeyXDJVMUTYUVCBAG-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.57
Rot. Bonds8

About 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 3202431) has the molecular formula C27H22FN5O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
PubChem CID3202431
Molecular FormulaC27H22FN5O3
Molecular Weight483.50 g/mol
Exact Mass483.17
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)C(c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H22FN5O3/c28-20-12-14-21(15-13-20)29-27(35)26(19-7-2-1-3-8-19)32(17-22-9-6-16-36-22)25(34)18-33-24-11-5-4-10-23(24)30-31-33/h1-16,26H,17-18H2,(H,29,35)
InChIKeyXDJVMUTYUVCBAG-UHFFFAOYSA-N
XLogP4.57
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 1463436
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
CID 98460675
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide
CID 43820634
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 3206245
2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3202429
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]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 43820313
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 3206184
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 43820668
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 3196049
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
CID 25456178
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide
CID 43820731

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide (CID 3202431) is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide is O=C(Nc1ccc(F)cc1)C(c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide?
The InChIKey is XDJVMUTYUVCBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3/c28-20-12-14-21(15-13-20)29-27(35)26(19-7-2-1-3-8-19)32(17-22-9-6-16-36-22)25(34)18-33-24-11-5-4-10-23(24)30-31-33/h1-16,26H,17-18H2,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 483.50 g/mol, XLogP of 4.57, 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]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 3202431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).