3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C35H37F3N6O3 — CID 135155891

IUPAC3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)CCC1(c2ccccc2)N=C(N)N(Cc2ccc(C(F)(F)F)c(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2)C1=O
InChIInChI=1S/C35H37F3N6O3/c1-22(2)14-17-34(24-8-4-3-5-9-24)31(46)43(32(39)41-34)21-23-12-13-27(35(36,37)38)26(20-23)30(45)42-18-15-25(16-19-42)44-29-11-7-6-10-28(29)40-33(44)47/h3-13,20,22,25H,14-19,21H2,1-2H3,(H2,39,41)(H,40,47)
InChIKeyKSSRAGHEXNSTSG-UHFFFAOYSA-N
MW646.71 g/mol
LogP5.81
Rot. Bonds8

About 3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 135155891) has the molecular formula C35H37F3N6O3 and a molecular weight of 646.71 g/mol. Its IUPAC name is 3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID135155891
Molecular FormulaC35H37F3N6O3
Molecular Weight646.71 g/mol
Exact Mass646.29
IUPAC Name3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)CCC1(c2ccccc2)N=C(N)N(Cc2ccc(C(F)(F)F)c(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2)C1=O
InChIInChI=1S/C35H37F3N6O3/c1-22(2)14-17-34(24-8-4-3-5-9-24)31(46)43(32(39)41-34)21-23-12-13-27(35(36,37)38)26(20-23)30(45)42-18-15-25(16-19-42)44-29-11-7-6-10-28(29)40-33(44)47/h3-13,20,22,25H,14-19,21H2,1-2H3,(H2,39,41)(H,40,47)
InChIKeyKSSRAGHEXNSTSG-UHFFFAOYSA-N
XLogP5.81
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 135155891) is 3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(C)CCC1(c2ccccc2)N=C(N)N(Cc2ccc(C(F)(F)F)c(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2)C1=O.
What is the InChIKey of 3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is KSSRAGHEXNSTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O3/c1-22(2)14-17-34(24-8-4-3-5-9-24)31(46)43(32(39)41-34)21-23-12-13-27(35(36,37)38)26(20-23)30(45)42-18-15-25(16-19-42)44-29-11-7-6-10-28(29)40-33(44)47/h3-13,20,22,25H,14-19,21H2,1-2H3,(H2,39,41)(H,40,47).
What are the key properties of 3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 646.71 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 135155891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).