(2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

C23H21ClF2N2O5 — CID 155256995

About (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155256995) has the molecular formula C23H21ClF2N2O5 and a molecular weight of 478.88 g/mol. Its IUPAC name is (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 155256995
• Molecular Formula: C23H21ClF2N2O5
• Molecular Weight: 478.88 g/mol
• Exact Mass: 478.11
• IUPAC Name: (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: O=C(COc1ccc(F)c(F)c1)NC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2
• InChI: InChI=1S/C23H21ClF2N2O5/c24-12-1-4-18-14(5-12)17(29)7-19(33-18)21(31)28-23-9-22(10-23,11-23)27-20(30)8-32-13-2-3-15(25)16(26)6-13/h1-6,17,19,29H,7-11H2,(H,27,30)(H,28,31)/t17-,19-,22?,23?/m1/s1
• InChIKey: NMOOTOJFIFRNFK-POEPRGHXSA-N
• XLogP: 2.79
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.88
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The IUPAC name of (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (CID 155256995) is (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

What is the SMILES notation for (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The canonical SMILES for (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is O=C(COc1ccc(F)c(F)c1)NC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2.

What is the InChIKey of (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The InChIKey is NMOOTOJFIFRNFK-POEPRGHXSA-N. The full InChI is InChI=1S/C23H21ClF2N2O5/c24-12-1-4-18-14(5-12)17(29)7-19(33-18)21(31)28-23-9-22(10-23,11-23)27-20(30)8-32-13-2-3-15(25)16(26)6-13/h1-6,17,19,29H,7-11H2,(H,27,30)(H,28,31)/t17-,19-,22?,23?/m1/s1.

What are the key properties of (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

(2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 478.88 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155256995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).