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

C27H28FN5O3 — CID 651373

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H28FN5O3/c28-20-14-12-19(13-15-20)26(27(35)29-21-7-2-1-3-8-21)32(17-22-9-6-16-36-22)25(34)18-33-24-11-5-4-10-23(24)30-31-33/h4-6,9-16,21,26H,1-3,7-8,17-18H2,(H,29,35)
InChIKeyGFRIWMHUMRVBGE-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.38
Rot. Bonds8

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

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (PubChem CID 651373) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
PubChem CID651373
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H28FN5O3/c28-20-14-12-19(13-15-20)26(27(35)29-21-7-2-1-3-8-21)32(17-22-9-6-16-36-22)25(34)18-33-24-11-5-4-10-23(24)30-31-33/h4-6,9-16,21,26H,1-3,7-8,17-18H2,(H,29,35)
InChIKeyGFRIWMHUMRVBGE-UHFFFAOYSA-N
XLogP4.38
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.38
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]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (CID 651373) is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The InChIKey is GFRIWMHUMRVBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c28-20-14-12-19(13-15-20)26(27(35)29-21-7-2-1-3-8-21)32(17-22-9-6-16-36-22)25(34)18-33-24-11-5-4-10-23(24)30-31-33/h4-6,9-16,21,26H,1-3,7-8,17-18H2,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide has a molecular weight of 489.55 g/mol, XLogP of 4.38, 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-cyclohexyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 651373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).