N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide

C32H26F3N5O3S — CID 25190556

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc(C(F)(F)F)c3)s1)n2CCC(N)=O
InChIInChI=1S/C32H26F3N5O3S/c1-39(30(43)21-7-3-2-4-8-21)23-11-14-26-25(19-23)37-31(40(26)17-16-28(36)41)38-29(42)27-15-13-24(44-27)12-10-20-6-5-9-22(18-20)32(33,34)35/h2-15,18-19H,16-17H2,1H3,(H2,36,41)(H,37,38,42)/b12-10+
InChIKeyNXQLBKKBIAWXOK-ZRDIBKRKSA-N
MW617.65 g/mol
LogP6.69
Rot. Bonds9

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide (PubChem CID 25190556) has the molecular formula C32H26F3N5O3S and a molecular weight of 617.65 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide
PubChem CID25190556
Molecular FormulaC32H26F3N5O3S
Molecular Weight617.65 g/mol
Exact Mass617.17
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc(C(F)(F)F)c3)s1)n2CCC(N)=O
InChIInChI=1S/C32H26F3N5O3S/c1-39(30(43)21-7-3-2-4-8-21)23-11-14-26-25(19-23)37-31(40(26)17-16-28(36)41)38-29(42)27-15-13-24(44-27)12-10-20-6-5-9-22(18-20)32(33,34)35/h2-15,18-19H,16-17H2,1H3,(H2,36,41)(H,37,38,42)/b12-10+
InChIKeyNXQLBKKBIAWXOK-ZRDIBKRKSA-N
XLogP6.69
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide (CID 25190556) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc(C(F)(F)F)c3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide?
The InChIKey is NXQLBKKBIAWXOK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C32H26F3N5O3S/c1-39(30(43)21-7-3-2-4-8-21)23-11-14-26-25(19-23)37-31(40(26)17-16-28(36)41)38-29(42)27-15-13-24(44-27)12-10-20-6-5-9-22(18-20)32(33,34)35/h2-15,18-19H,16-17H2,1H3,(H2,36,41)(H,37,38,42)/b12-10+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide has a molecular weight of 617.65 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).