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

C34H35F2N5O4 — CID 162665739

IUPAC3-[(1S)-1-(6-fluoro-1-methylbenzimidazol-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)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
InChIInChI=1S/C34H35F2N5O4/c1-21(2)33(43)39-16-14-22(15-17-39)18-30(32-37-28-13-6-24(36)19-29(28)38(32)3)41-31(42)20-40(34(41)44)25-7-11-27(12-8-25)45-26-9-4-23(35)5-10-26/h4-13,19,21-22,30H,14-18,20H2,1-3H3/t30-/m0/s1
InChIKeySAHREBQJKRLLGV-PMERELPUSA-N
MW615.68 g/mol
LogP6.44
Rot. Bonds8

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

3-[(1S)-1-(6-fluoro-1-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 162665739) has the molecular formula C34H35F2N5O4 and a molecular weight of 615.68 g/mol. Its IUPAC name is 3-[(1S)-1-(6-fluoro-1-methylbenzimidazol-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-(6-fluoro-1-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione
PubChem CID162665739
Molecular FormulaC34H35F2N5O4
Molecular Weight615.68 g/mol
Exact Mass615.27
IUPAC Name3-[(1S)-1-(6-fluoro-1-methylbenzimidazol-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)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
InChIInChI=1S/C34H35F2N5O4/c1-21(2)33(43)39-16-14-22(15-17-39)18-30(32-37-28-13-6-24(36)19-29(28)38(32)3)41-31(42)20-40(34(41)44)25-7-11-27(12-8-25)45-26-9-4-23(35)5-10-26/h4-13,19,21-22,30H,14-18,20H2,1-3H3/t30-/m0/s1
InChIKeySAHREBQJKRLLGV-PMERELPUSA-N
XLogP6.44
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 56.44
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-(6-fluoro-1-methylbenzimidazol-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-(6-fluoro-1-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione (CID 162665739) is 3-[(1S)-1-(6-fluoro-1-methylbenzimidazol-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-(6-fluoro-1-methylbenzimidazol-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-(6-fluoro-1-methylbenzimidazol-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)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1.
What is the InChIKey of 3-[(1S)-1-(6-fluoro-1-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is SAHREBQJKRLLGV-PMERELPUSA-N. The full InChI is InChI=1S/C34H35F2N5O4/c1-21(2)33(43)39-16-14-22(15-17-39)18-30(32-37-28-13-6-24(36)19-29(28)38(32)3)41-31(42)20-40(34(41)44)25-7-11-27(12-8-25)45-26-9-4-23(35)5-10-26/h4-13,19,21-22,30H,14-18,20H2,1-3H3/t30-/m0/s1.
What are the key properties of 3-[(1S)-1-(6-fluoro-1-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione?
3-[(1S)-1-(6-fluoro-1-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 615.68 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(6-fluoro-1-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 162665739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).