3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide

C35H35F3N6O3 — CID 175476764

IUPAC3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide
SMILESCOCc1nc2cc(-c3cccc(NC(=O)c4ccc(NC(=O)C=CCNC5CCCCC5)c(C#N)c4)c3)c(C(F)(F)F)cc2n1C
InChIInChI=1S/C35H35F3N6O3/c1-44-31-19-28(35(36,37)38)27(18-30(31)42-32(44)21-47-2)22-8-6-11-26(17-22)41-34(46)23-13-14-29(24(16-23)20-39)43-33(45)12-7-15-40-25-9-4-3-5-10-25/h6-8,11-14,16-19,25,40H,3-5,9-10,15,21H2,1-2H3,(H,41,46)(H,43,45)
InChIKeyZLDUOVHOHQYHBM-UHFFFAOYSA-N
MW644.70 g/mol
LogP6.95
Rot. Bonds10

About 3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide

3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide (PubChem CID 175476764) has the molecular formula C35H35F3N6O3 and a molecular weight of 644.70 g/mol. Its IUPAC name is 3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide
PubChem CID175476764
Molecular FormulaC35H35F3N6O3
Molecular Weight644.70 g/mol
Exact Mass644.27
IUPAC Name3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide
SMILESCOCc1nc2cc(-c3cccc(NC(=O)c4ccc(NC(=O)C=CCNC5CCCCC5)c(C#N)c4)c3)c(C(F)(F)F)cc2n1C
InChIInChI=1S/C35H35F3N6O3/c1-44-31-19-28(35(36,37)38)27(18-30(31)42-32(44)21-47-2)22-8-6-11-26(17-22)41-34(46)23-13-14-29(24(16-23)20-39)43-33(45)12-7-15-40-25-9-4-3-5-10-25/h6-8,11-14,16-19,25,40H,3-5,9-10,15,21H2,1-2H3,(H,41,46)(H,43,45)
InChIKeyZLDUOVHOHQYHBM-UHFFFAOYSA-N
XLogP6.95
TPSA121.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide?
The IUPAC name of 3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide (CID 175476764) is 3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide?
The canonical SMILES for 3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide is COCc1nc2cc(-c3cccc(NC(=O)c4ccc(NC(=O)C=CCNC5CCCCC5)c(C#N)c4)c3)c(C(F)(F)F)cc2n1C.
What is the InChIKey of 3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide?
The InChIKey is ZLDUOVHOHQYHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N6O3/c1-44-31-19-28(35(36,37)38)27(18-30(31)42-32(44)21-47-2)22-8-6-11-26(17-22)41-34(46)23-13-14-29(24(16-23)20-39)43-33(45)12-7-15-40-25-9-4-3-5-10-25/h6-8,11-14,16-19,25,40H,3-5,9-10,15,21H2,1-2H3,(H,41,46)(H,43,45).
What are the key properties of 3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide?
3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide has a molecular weight of 644.70 g/mol, XLogP of 6.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-(cyclohexylamino)but-2-enoylamino]-N-[3-[2-(methoxymethyl)-1-methyl-6-(trifluoromethyl)benzimidazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 175476764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).