N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide

C23H21ClF3N3O5 — CID 163498601

About N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide

N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide (PubChem CID 163498601) has the molecular formula C23H21ClF3N3O5 and a molecular weight of 511.88 g/mol. Its IUPAC name is N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide
• PubChem CID: 163498601
• Molecular Formula: C23H21ClF3N3O5
• Molecular Weight: 511.88 g/mol
• Exact Mass: 511.11
• IUPAC Name: N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide
• SMILES: O=C(COc1cnc(C(F)(F)F)nc1)NC12CC(CC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2
• InChI: InChI=1S/C23H21ClF3N3O5/c24-12-1-2-17-14(3-12)15(31)4-18(35-17)16(32)5-21-9-22(10-21,11-21)30-19(33)8-34-13-6-28-20(29-7-13)23(25,26)27/h1-3,6-7,15,18,31H,4-5,8-11H2,(H,30,33)/t15-,18-,21?,22?/m1/s1
• InChIKey: CSUVUQUTCYKYNV-JDFDBMOLSA-N
• XLogP: 3.41
• TPSA: 110.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.88
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide?

The IUPAC name of N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide (CID 163498601) is N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide.

What is the SMILES notation for N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide?

The canonical SMILES for N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide is O=C(COc1cnc(C(F)(F)F)nc1)NC12CC(CC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2.

What is the InChIKey of N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide?

The InChIKey is CSUVUQUTCYKYNV-JDFDBMOLSA-N. The full InChI is InChI=1S/C23H21ClF3N3O5/c24-12-1-2-17-14(3-12)15(31)4-18(35-17)16(32)5-21-9-22(10-21,11-21)30-19(33)8-34-13-6-28-20(29-7-13)23(25,26)27/h1-3,6-7,15,18,31H,4-5,8-11H2,(H,30,33)/t15-,18-,21?,22?/m1/s1.

What are the key properties of N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide?

N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide has a molecular weight of 511.88 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyacetamide is sourced from PubChem (CID 163498601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).