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

C37H40FN5O4 — CID 162651666

IUPAC3-[(1S)-1-(1-cyclopropyl-6-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione
SMILESCc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccc(F)cc5)cc4)C3=O)n(C3CC3)c2c1
InChIInChI=1S/C37H40FN5O4/c1-23(2)36(45)40-18-16-25(17-19-40)21-33(35-39-31-15-4-24(3)20-32(31)42(35)28-7-8-28)43-34(44)22-41(37(43)46)27-9-13-30(14-10-27)47-29-11-5-26(38)6-12-29/h4-6,9-15,20,23,25,28,33H,7-8,16-19,21-22H2,1-3H3/t33-/m0/s1
InChIKeyNDOXPBRLGNIIBT-XIFFEERXSA-N
MW637.76 g/mol
LogP7.41
Rot. Bonds9

About 3-[(1S)-1-(1-cyclopropyl-6-methylbenzimidazol-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-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 162651666) has the molecular formula C37H40FN5O4 and a molecular weight of 637.76 g/mol. Its IUPAC name is 3-[(1S)-1-(1-cyclopropyl-6-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-(1-cyclopropyl-6-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione
PubChem CID162651666
Molecular FormulaC37H40FN5O4
Molecular Weight637.76 g/mol
Exact Mass637.31
IUPAC Name3-[(1S)-1-(1-cyclopropyl-6-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione
SMILESCc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccc(F)cc5)cc4)C3=O)n(C3CC3)c2c1
InChIInChI=1S/C37H40FN5O4/c1-23(2)36(45)40-18-16-25(17-19-40)21-33(35-39-31-15-4-24(3)20-32(31)42(35)28-7-8-28)43-34(44)22-41(37(43)46)27-9-13-30(14-10-27)47-29-11-5-26(38)6-12-29/h4-6,9-15,20,23,25,28,33H,7-8,16-19,21-22H2,1-3H3/t33-/m0/s1
InChIKeyNDOXPBRLGNIIBT-XIFFEERXSA-N
XLogP7.41
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 57.41
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-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-(1-cyclopropyl-6-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione (CID 162651666) is 3-[(1S)-1-(1-cyclopropyl-6-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-(1-cyclopropyl-6-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-(1-cyclopropyl-6-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione is Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccc(F)cc5)cc4)C3=O)n(C3CC3)c2c1.
What is the InChIKey of 3-[(1S)-1-(1-cyclopropyl-6-methylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-[4-(4-fluorophenoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is NDOXPBRLGNIIBT-XIFFEERXSA-N. The full InChI is InChI=1S/C37H40FN5O4/c1-23(2)36(45)40-18-16-25(17-19-40)21-33(35-39-31-15-4-24(3)20-32(31)42(35)28-7-8-28)43-34(44)22-41(37(43)46)27-9-13-30(14-10-27)47-29-11-5-26(38)6-12-29/h4-6,9-15,20,23,25,28,33H,7-8,16-19,21-22H2,1-3H3/t33-/m0/s1.
What are the key properties of 3-[(1S)-1-(1-cyclopropyl-6-methylbenzimidazol-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-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 637.76 g/mol, XLogP of 7.41, 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-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 162651666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).