(5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

C84H61Cl2F6N13O16 — CID 161042605

About (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 161042605) has the molecular formula C84H61Cl2F6N13O16 and a molecular weight of 1693.38 g/mol. Its IUPAC name is (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 161042605
• Molecular Formula: C84H61Cl2F6N13O16
• Molecular Weight: 1693.38 g/mol
• Exact Mass: 1691.36
• IUPAC Name: (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(Cl)ccc3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)ccc3Cl)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(F)(F)F)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3F)NC(=O)NC1=O)C2
• InChI: InChI=1S/2C21H15ClFN3O4.C21H15F3N4O4.C21H16FN3O4/c1-30-15-4-2-13-10-26(18(27)16(13)9-15)11-21(19(28)24-20(29)25-21)7-6-12-8-14(23)3-5-17(12)22;1-30-15-4-2-13-10-26(18(27)16(13)9-15)11-21(19(28)24-20(29)25-21)7-6-12-8-14(22)3-5-17(12)23;1-32-14-4-3-13-10-28(17(29)15(13)8-14)11-20(18(30)26-19(31)27-20)7-6-12-2-5-16(25-9-12)21(22,23)24;1-29-15-7-6-14-11-25(18(26)16(14)10-15)12-21(19(27)23-20(28)24-21)9-8-13-4-2-3-5-17(13)22/h2*2-5,8-9H,10-11H2,1H3,(H2,24,25,28,29);2-5,8-9H,10-11H2,1H3,(H2,26,27,30,31);2-7,10H,11-12H2,1H3,(H2,23,24,27,28)/t2*21-;20-;21-/m1111/s1
• InChIKey: UBBOMXACPUBIOU-OKMDHQFASA-N
• XLogP: 7.26
• TPSA: 363.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1693.38
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 161042605) is (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(Cl)ccc3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)ccc3Cl)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(F)(F)F)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3F)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is UBBOMXACPUBIOU-OKMDHQFASA-N. The full InChI is InChI=1S/2C21H15ClFN3O4.C21H15F3N4O4.C21H16FN3O4/c1-30-15-4-2-13-10-26(18(27)16(13)9-15)11-21(19(28)24-20(29)25-21)7-6-12-8-14(23)3-5-17(12)22;1-30-15-4-2-13-10-26(18(27)16(13)9-15)11-21(19(28)24-20(29)25-21)7-6-12-8-14(22)3-5-17(12)23;1-32-14-4-3-13-10-28(17(29)15(13)8-14)11-20(18(30)26-19(31)27-20)7-6-12-2-5-16(25-9-12)21(22,23)24;1-29-15-7-6-14-11-25(18(26)16(14)10-15)12-21(19(27)23-20(28)24-21)9-8-13-4-2-3-5-17(13)22/h2*2-5,8-9H,10-11H2,1H3,(H2,24,25,28,29);2-5,8-9H,10-11H2,1H3,(H2,26,27,30,31);2-7,10H,11-12H2,1H3,(H2,23,24,27,28)/t2*21-;20-;21-/m1111/s1.

What are the key properties of (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

(5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 1693.38 g/mol, XLogP of 7.26, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(2-chloro-5-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 161042605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).