2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide

C28H29Cl2FN2O5 — CID 163877508

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 163877508) has the molecular formula C28H29Cl2FN2O5 and a molecular weight of 563.45 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 163877508
• Molecular Formula: C28H29Cl2FN2O5
• Molecular Weight: 563.45 g/mol
• Exact Mass: 562.14
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CC(CC(=O)C3CC(NC4(CO)CC4)c4cc(Cl)ccc4O3)(C1)C2
• InChI: InChI=1S/C28H29Cl2FN2O5/c29-16-1-4-23-18(7-16)21(32-27(15-34)5-6-27)9-24(38-23)22(35)10-26-12-28(13-26,14-26)33-25(36)11-37-17-2-3-19(30)20(31)8-17/h1-4,7-8,21,24,32,34H,5-6,9-15H2,(H,33,36)
• InChIKey: PQEZUFXIXPFLNW-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 163877508) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(CC(=O)C3CC(NC4(CO)CC4)c4cc(Cl)ccc4O3)(C1)C2.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The InChIKey is PQEZUFXIXPFLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O5/c29-16-1-4-23-18(7-16)21(32-27(15-34)5-6-27)9-24(38-23)22(35)10-26-12-28(13-26,14-26)33-25(36)11-37-17-2-3-19(30)20(31)8-17/h1-4,7-8,21,24,32,34H,5-6,9-15H2,(H,33,36).

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 563.45 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 163877508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).