1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide

C34H36Cl2F3N7O5 — CID 67978820

IUPAC1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N4CCOCC4)cc3n2CCC(N)=O)c1Cl
InChIInChI=1S/C34H36Cl2F3N7O5/c1-33(2,3)31(49)41-18-19-4-9-23(35)29(28(19)36)44-32-43-24-16-22(30(48)42-20-5-7-21(8-6-20)51-34(37,38)39)25(45-12-14-50-15-13-45)17-26(24)46(32)11-10-27(40)47/h4-9,16-17H,10-15,18H2,1-3H3,(H2,40,47)(H,41,49)(H,42,48)(H,43,44)
InChIKeyYDOPUNVVBCWINX-UHFFFAOYSA-N
MW750.61 g/mol
LogP6.61
Rot. Bonds11

About 1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide

1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide (PubChem CID 67978820) has the molecular formula C34H36Cl2F3N7O5 and a molecular weight of 750.61 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide
PubChem CID67978820
Molecular FormulaC34H36Cl2F3N7O5
Molecular Weight750.61 g/mol
Exact Mass749.21
IUPAC Name1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N4CCOCC4)cc3n2CCC(N)=O)c1Cl
InChIInChI=1S/C34H36Cl2F3N7O5/c1-33(2,3)31(49)41-18-19-4-9-23(35)29(28(19)36)44-32-43-24-16-22(30(48)42-20-5-7-21(8-6-20)51-34(37,38)39)25(45-12-14-50-15-13-45)17-26(24)46(32)11-10-27(40)47/h4-9,16-17H,10-15,18H2,1-3H3,(H2,40,47)(H,41,49)(H,42,48)(H,43,44)
InChIKeyYDOPUNVVBCWINX-UHFFFAOYSA-N
XLogP6.61
TPSA152.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.61
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide (CID 67978820) is 1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N4CCOCC4)cc3n2CCC(N)=O)c1Cl.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide?
The InChIKey is YDOPUNVVBCWINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2F3N7O5/c1-33(2,3)31(49)41-18-19-4-9-23(35)29(28(19)36)44-32-43-24-16-22(30(48)42-20-5-7-21(8-6-20)51-34(37,38)39)25(45-12-14-50-15-13-45)17-26(24)46(32)11-10-27(40)47/h4-9,16-17H,10-15,18H2,1-3H3,(H2,40,47)(H,41,49)(H,42,48)(H,43,44).
What are the key properties of 1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide?
1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide has a molecular weight of 750.61 g/mol, XLogP of 6.61, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 67978820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).