oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C31H31F3N4O7 — CID 121079288

IUPACoxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1)Nc1ccc(OC(F)(F)F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C29H29F3N4O3.C2H2O4/c30-29(31,32)39-24-12-10-22(11-13-24)33-28(37)19-35-16-14-21(15-17-35)18-36-26-9-5-4-8-25(26)34-27(36)20-38-23-6-2-1-3-7-23;3-1(4)2(5)6/h1-13,21H,14-20H2,(H,33,37);(H,3,4)(H,5,6)
InChIKeyVLURXOQNIQIYKV-UHFFFAOYSA-N
MW628.60 g/mol
LogP5.02
Rot. Bonds9

About oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 121079288) has the molecular formula C31H31F3N4O7 and a molecular weight of 628.60 g/mol. Its IUPAC name is oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Nameoxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID121079288
Molecular FormulaC31H31F3N4O7
Molecular Weight628.60 g/mol
Exact Mass628.21
IUPAC Nameoxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1)Nc1ccc(OC(F)(F)F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C29H29F3N4O3.C2H2O4/c30-29(31,32)39-24-12-10-22(11-13-24)33-28(37)19-35-16-14-21(15-17-35)18-36-26-9-5-4-8-25(26)34-27(36)20-38-23-6-2-1-3-7-23;3-1(4)2(5)6/h1-13,21H,14-20H2,(H,33,37);(H,3,4)(H,5,6)
InChIKeyVLURXOQNIQIYKV-UHFFFAOYSA-N
XLogP5.02
TPSA143.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-naphthalen-1-yl-2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]acetamide
CID 121079245
oxalic acid;2-(phenoxymethyl)-1-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]benzimidazole
CID 121079280
methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid
CID 71780915
1-(cyclopropylmethyl)-2-(phenoxymethyl)benzimidazole
CID 139007627
2-(4-pyridin-2-ylpiperidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 68873568
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804725
2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 90493984
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-phenylacetamide
CID 17032157
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid
CID 71780938
N-(4-ethoxyphenyl)-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 3460449
2-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 99139728
N-(4-ethoxyphenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
CID 78767015

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 121079288) is oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CN1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1)Nc1ccc(OC(F)(F)F)cc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is VLURXOQNIQIYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3.C2H2O4/c30-29(31,32)39-24-12-10-22(11-13-24)33-28(37)19-35-16-14-21(15-17-35)18-36-26-9-5-4-8-25(26)34-27(36)20-38-23-6-2-1-3-7-23;3-1(4)2(5)6/h1-13,21H,14-20H2,(H,33,37);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 628.60 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 121079288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).