N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C26H21F3N4O2 — CID 72699657

IUPACN-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N(C)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)c1
InChIInChI=1S/C26H21F3N4O2/c1-4-23(34)32(3)19-9-6-10-20(15-19)33-22-12-11-16(2)13-21(22)30-25(33)31-24(35)17-7-5-8-18(14-17)26(27,28)29/h4-15H,1H2,2-3H3,(H,30,31,35)
InChIKeyQXTXQNKGIMCCDI-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.75
Rot. Bonds5

About N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 72699657) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID72699657
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC NameN-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N(C)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)c1
InChIInChI=1S/C26H21F3N4O2/c1-4-23(34)32(3)19-9-6-10-20(15-19)33-22-12-11-16(2)13-21(22)30-25(33)31-24(35)17-7-5-8-18(14-17)26(27,28)29/h4-15H,1H2,2-3H3,(H,30,31,35)
InChIKeyQXTXQNKGIMCCDI-UHFFFAOYSA-N
XLogP5.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 72699657) is N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C=CC(=O)N(C)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)c1.
What is the InChIKey of N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is QXTXQNKGIMCCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-4-23(34)32(3)19-9-6-10-20(15-19)33-22-12-11-16(2)13-21(22)30-25(33)31-24(35)17-7-5-8-18(14-17)26(27,28)29/h4-15H,1H2,2-3H3,(H,30,31,35).
What are the key properties of N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 478.47 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-[3-[methyl(prop-2-enoyl)amino]phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 72699657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).