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

C27H25ClF4N4O3S — CID 170256361

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

N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 170256361) has the molecular formula C27H25ClF4N4O3S and a molecular weight of 597.03 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-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-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
• PubChem CID: 170256361
• Molecular Formula: C27H25ClF4N4O3S
• Molecular Weight: 597.03 g/mol
• Exact Mass: 596.13
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
• SMILES: Cn1cnc(C2CC3CC(O)(C#CC(C)(O)c4nc(C(F)(F)F)cs4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C27H25ClF4N4O3S/c1-25(38,24-35-20(12-40-24)27(30,31)32)5-6-26(39)10-15-7-14(8-16(15)11-26)21-22(36(2)13-33-21)23(37)34-17-3-4-19(29)18(28)9-17/h3-4,9,12-16,38-39H,7-8,10-11H2,1-2H3,(H,34,37)
• InChIKey: VHCZYDKQIPXYFY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.03
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-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-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (CID 170256361) is N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-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-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-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-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is Cn1cnc(C2CC3CC(O)(C#CC(C)(O)c4nc(C(F)(F)F)cs4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1.

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

The InChIKey is VHCZYDKQIPXYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4N4O3S/c1-25(38,24-35-20(12-40-24)27(30,31)32)5-6-26(39)10-15-7-14(8-16(15)11-26)21-22(36(2)13-33-21)23(37)34-17-3-4-19(29)18(28)9-17/h3-4,9,12-16,38-39H,7-8,10-11H2,1-2H3,(H,34,37).

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

N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 597.03 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 170256361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).