N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide

C27H28ClF4N3O4 — CID 170256606

About N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide

N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 170256606) has the molecular formula C27H28ClF4N3O4 and a molecular weight of 569.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
• PubChem CID: 170256606
• Molecular Formula: C27H28ClF4N3O4
• Molecular Weight: 569.98 g/mol
• Exact Mass: 569.17
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
• SMILES: COC1(C(F)(F)F)CC(O)(C#CC2(O)CC3CC(c4ncn(C)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)C1
• InChI: InChI=1S/C27H28ClF4N3O4/c1-35-14-33-21(22(35)23(36)34-18-3-4-20(29)19(28)9-18)15-7-16-10-24(37,11-17(16)8-15)5-6-25(38)12-26(13-25,39-2)27(30,31)32/h3-4,9,14-17,37-38H,7-8,10-13H2,1-2H3,(H,34,36)
• InChIKey: JBSDCVZYKNEMCQ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 96.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.98
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (CID 170256606) is N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is COC1(C(F)(F)F)CC(O)(C#CC2(O)CC3CC(c4ncn(C)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)C1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

The InChIKey is JBSDCVZYKNEMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF4N3O4/c1-35-14-33-21(22(35)23(36)34-18-3-4-20(29)19(28)9-18)15-7-16-10-24(37,11-17(16)8-15)5-6-25(38)12-26(13-25,39-2)27(30,31)32/h3-4,9,14-17,37-38H,7-8,10-13H2,1-2H3,(H,34,36).

What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 569.98 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 170256606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).