(2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide

C26H27ClF2N2O5 — CID 155716990

About (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide

(2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155716990) has the molecular formula C26H27ClF2N2O5 and a molecular weight of 520.96 g/mol. Its IUPAC name is (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 155716990
• Molecular Formula: C26H27ClF2N2O5
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.16
• IUPAC Name: (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)[C@@H]3CCc4cc(F)ccc4O3)(CC1)[C@H](O)C2
• InChI: InChI=1S/C26H27ClF2N2O5/c27-18-4-3-17(12-19(18)29)35-14-23(33)30-25-7-9-26(10-8-25,22(32)13-25)31-24(34)21-5-1-15-11-16(28)2-6-20(15)36-21/h2-4,6,11-12,21-22,32H,1,5,7-10,13-14H2,(H,30,33)(H,31,34)/t21-,22+,25?,26?/m0/s1
• InChIKey: CAPQAFAQSPXRFI-OBBBYGQCSA-N
• XLogP: 3.44
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide (CID 155716990) is (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)[C@@H]3CCc4cc(F)ccc4O3)(CC1)[C@H](O)C2.

What is the InChIKey of (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide?

The InChIKey is CAPQAFAQSPXRFI-OBBBYGQCSA-N. The full InChI is InChI=1S/C26H27ClF2N2O5/c27-18-4-3-17(12-19(18)29)35-14-23(33)30-25-7-9-26(10-8-25,22(32)13-25)31-24(34)21-5-1-15-11-16(28)2-6-20(15)36-21/h2-4,6,11-12,21-22,32H,1,5,7-10,13-14H2,(H,30,33)(H,31,34)/t21-,22+,25?,26?/m0/s1.

What are the key properties of (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide?

(2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 520.96 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155716990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).