2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide

C23H22F2N2O5 — CID 155303046

IUPAC2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
SMILESO=C(COc1ccc(F)cc1)NC1=C2CC(NC(=O)COc3ccc(F)cc3)(C2)[C@@H](O)C1
InChIInChI=1S/C23H22F2N2O5/c24-15-1-5-17(6-2-15)31-12-21(29)26-19-9-20(28)23(10-14(19)11-23)27-22(30)13-32-18-7-3-16(25)4-8-18/h1-8,20,28H,9-13H2,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyVGRVIRDQXZBPBO-FQEVSTJZSA-N
MW444.43 g/mol
LogP2.21
Rot. Bonds8

About 2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide

2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide (PubChem CID 155303046) has the molecular formula C23H22F2N2O5 and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
PubChem CID155303046
Molecular FormulaC23H22F2N2O5
Molecular Weight444.43 g/mol
Exact Mass444.15
IUPAC Name2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
SMILESO=C(COc1ccc(F)cc1)NC1=C2CC(NC(=O)COc3ccc(F)cc3)(C2)[C@@H](O)C1
InChIInChI=1S/C23H22F2N2O5/c24-15-1-5-17(6-2-15)31-12-21(29)26-19-9-20(28)23(10-14(19)11-23)27-22(30)13-32-18-7-3-16(25)4-8-18/h1-8,20,28H,9-13H2,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyVGRVIRDQXZBPBO-FQEVSTJZSA-N
XLogP2.21
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide (CID 155303046) is 2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide is O=C(COc1ccc(F)cc1)NC1=C2CC(NC(=O)COc3ccc(F)cc3)(C2)[C@@H](O)C1.
What is the InChIKey of 2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?
The InChIKey is VGRVIRDQXZBPBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F2N2O5/c24-15-1-5-17(6-2-15)31-12-21(29)26-19-9-20(28)23(10-14(19)11-23)27-22(30)13-32-18-7-3-16(25)4-8-18/h1-8,20,28H,9-13H2,(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide?
2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide has a molecular weight of 444.43 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[(4S)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide is sourced from PubChem (CID 155303046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).