6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

C27H26Cl2FN3O4 — CID 155254217

About 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254217) has the molecular formula C27H26Cl2FN3O4 and a molecular weight of 546.43 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 155254217
• Molecular Formula: C27H26Cl2FN3O4
• Molecular Weight: 546.43 g/mol
• Exact Mass: 545.13
• IUPAC Name: 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: O=C(NC12CCC(n3cnc(-c4ccc(Cl)c(F)c4)c3)(CC1)C[C@@H]2O)C1CC(O)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C27H26Cl2FN3O4/c28-16-2-4-22-17(10-16)21(34)11-23(37-22)25(36)32-27-7-5-26(6-8-27,12-24(27)35)33-13-20(31-14-33)15-1-3-18(29)19(30)9-15/h1-4,9-10,13-14,21,23-24,34-35H,5-8,11-12H2,(H,32,36)/t21?,23?,24-,26?,27?/m0/s1
• InChIKey: GZIQCBGGCYZNOL-IJBQAFKSSA-N
• XLogP: 4.77
• TPSA: 96.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The IUPAC name of 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254217) is 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The canonical SMILES for 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CCC(n3cnc(-c4ccc(Cl)c(F)c4)c3)(CC1)C[C@@H]2O)C1CC(O)c2cc(Cl)ccc2O1.

What is the InChIKey of 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The InChIKey is GZIQCBGGCYZNOL-IJBQAFKSSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O4/c28-16-2-4-22-17(10-16)21(34)11-23(37-22)25(36)32-27-7-5-26(6-8-27,12-24(27)35)33-13-20(31-14-33)15-1-3-18(29)19(30)9-15/h1-4,9-10,13-14,21,23-24,34-35H,5-8,11-12H2,(H,32,36)/t21?,23?,24-,26?,27?/m0/s1.

What are the key properties of 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 546.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(2S)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).