3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione

C36H37F2N5O4 — CID 162664583

IUPAC3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione
SMILESCC(C)C(=O)N1CCC(C[C@@H](c2nc3ccc(F)cc3n2C2CC2)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
InChIInChI=1S/C36H37F2N5O4/c1-22(2)35(45)40-17-15-23(16-18-40)19-32(34-39-30-14-5-25(38)20-31(30)42(34)27-6-7-27)43-33(44)21-41(36(43)46)26-8-12-29(13-9-26)47-28-10-3-24(37)4-11-28/h3-5,8-14,20,22-23,27,32H,6-7,15-19,21H2,1-2H3/t32-/m0/s1
InChIKeyWSJZBXXQVPZXIT-YTTGMZPUSA-N
MW641.72 g/mol
LogP7.24
Rot. Bonds9

About 3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione

3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 162664583) has the molecular formula C36H37F2N5O4 and a molecular weight of 641.72 g/mol. Its IUPAC name is 3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione
PubChem CID162664583
Molecular FormulaC36H37F2N5O4
Molecular Weight641.72 g/mol
Exact Mass641.28
IUPAC Name3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione
SMILESCC(C)C(=O)N1CCC(C[C@@H](c2nc3ccc(F)cc3n2C2CC2)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
InChIInChI=1S/C36H37F2N5O4/c1-22(2)35(45)40-17-15-23(16-18-40)19-32(34-39-30-14-5-25(38)20-31(30)42(34)27-6-7-27)43-33(44)21-41(36(43)46)26-8-12-29(13-9-26)47-28-10-3-24(37)4-11-28/h3-5,8-14,20,22-23,27,32H,6-7,15-19,21H2,1-2H3/t32-/m0/s1
InChIKeyWSJZBXXQVPZXIT-YTTGMZPUSA-N
XLogP7.24
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione (CID 162664583) is 3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione is CC(C)C(=O)N1CCC(C[C@@H](c2nc3ccc(F)cc3n2C2CC2)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1.
What is the InChIKey of 3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is WSJZBXXQVPZXIT-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H37F2N5O4/c1-22(2)35(45)40-17-15-23(16-18-40)19-32(34-39-30-14-5-25(38)20-31(30)42(34)27-6-7-27)43-33(44)21-41(36(43)46)26-8-12-29(13-9-26)47-28-10-3-24(37)4-11-28/h3-5,8-14,20,22-23,27,32H,6-7,15-19,21H2,1-2H3/t32-/m0/s1.
What are the key properties of 3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione?
3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 641.72 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 162664583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).