3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one

C35H33F3N3O3P — CID 142256757

IUPAC3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one
SMILESC=C(NCCC(=O)PC)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)c(OC)c1)n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H33F3N3O3P/c1-23(39-17-16-33(42)45-3)26-12-14-30-29(19-26)40-34(41(30)21-25-10-7-11-28(18-25)35(36,37)38)27-13-15-31(32(20-27)43-2)44-22-24-8-5-4-6-9-24/h4-15,18-20,39,45H,1,16-17,21-22H2,2-3H3
InChIKeyLBWBQLOLVNIMCX-UHFFFAOYSA-N
MW631.64 g/mol
LogP8.14
Rot. Bonds13

About 3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one

3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one (PubChem CID 142256757) has the molecular formula C35H33F3N3O3P and a molecular weight of 631.64 g/mol. Its IUPAC name is 3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one.

Molecular Properties

Compound Name3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one
PubChem CID142256757
Molecular FormulaC35H33F3N3O3P
Molecular Weight631.64 g/mol
Exact Mass631.22
IUPAC Name3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one
SMILESC=C(NCCC(=O)PC)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)c(OC)c1)n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H33F3N3O3P/c1-23(39-17-16-33(42)45-3)26-12-14-30-29(19-26)40-34(41(30)21-25-10-7-11-28(18-25)35(36,37)38)27-13-15-31(32(20-27)43-2)44-22-24-8-5-4-6-9-24/h4-15,18-20,39,45H,1,16-17,21-22H2,2-3H3
InChIKeyLBWBQLOLVNIMCX-UHFFFAOYSA-N
XLogP8.14
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 59114873
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 59114892
N-(2-hydroxyethyl)-2-(phenoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 134127039
2-[2-(3,4-dimethoxyphenyl)benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17032986
2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 46165052
1-benzyl-2-(4-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46310977
1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine
CID 143663371
2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 46165058
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate
CID 4846937

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one?
The IUPAC name of 3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one (CID 142256757) is 3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one.
What is the SMILES notation for 3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one?
The canonical SMILES for 3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one is C=C(NCCC(=O)PC)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)c(OC)c1)n2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one?
The InChIKey is LBWBQLOLVNIMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N3O3P/c1-23(39-17-16-33(42)45-3)26-12-14-30-29(19-26)40-34(41(30)21-25-10-7-11-28(18-25)35(36,37)38)27-13-15-31(32(20-27)43-2)44-22-24-8-5-4-6-9-24/h4-15,18-20,39,45H,1,16-17,21-22H2,2-3H3.
What are the key properties of 3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one?
3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one has a molecular weight of 631.64 g/mol, XLogP of 8.14, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one is sourced from PubChem (CID 142256757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).