3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C35H30F2N6O3 — CID 135155731

IUPAC3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESNC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1Cc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIInChI=1S/C35H30F2N6O3/c36-26-12-8-24(9-13-26)35(25-10-14-27(37)15-11-25)32(45)42(33(38)40-35)21-22-4-3-5-23(20-22)31(44)41-18-16-28(17-19-41)43-30-7-2-1-6-29(30)39-34(43)46/h1-15,20,28H,16-19,21H2,(H2,38,40)(H,39,46)
InChIKeyQMBPAKANIGECJP-UHFFFAOYSA-N
MW620.66 g/mol
LogP4.69
Rot. Bonds6

About 3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 135155731) has the molecular formula C35H30F2N6O3 and a molecular weight of 620.66 g/mol. Its IUPAC name is 3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID135155731
Molecular FormulaC35H30F2N6O3
Molecular Weight620.66 g/mol
Exact Mass620.23
IUPAC Name3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESNC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1Cc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIInChI=1S/C35H30F2N6O3/c36-26-12-8-24(9-13-26)35(25-10-14-27(37)15-11-25)32(45)42(33(38)40-35)21-22-4-3-5-23(20-22)31(44)41-18-16-28(17-19-41)43-30-7-2-1-6-29(30)39-34(43)46/h1-15,20,28H,16-19,21H2,(H2,38,40)(H,39,46)
InChIKeyQMBPAKANIGECJP-UHFFFAOYSA-N
XLogP4.69
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.66
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 135155731) is 3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one is NC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1Cc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1.
What is the InChIKey of 3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QMBPAKANIGECJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N6O3/c36-26-12-8-24(9-13-26)35(25-10-14-27(37)15-11-25)32(45)42(33(38)40-35)21-22-4-3-5-23(20-22)31(44)41-18-16-28(17-19-41)43-30-7-2-1-6-29(30)39-34(43)46/h1-15,20,28H,16-19,21H2,(H2,38,40)(H,39,46).
What are the key properties of 3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 620.66 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 135155731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).