N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide

C26H21Cl2F3N4O — CID 146455741

IUPACN-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C26H21Cl2F3N4O/c1-34-8-9-35(25(34)32)15-17-10-18(20-4-2-3-5-21(20)26(29,30)31)13-19(11-17)24(36)33-14-16-6-7-22(27)23(28)12-16/h2-13,32H,14-15H2,1H3,(H,33,36)/b32-25+
InChIKeyWKZHBGZDYFHMNP-WGPBWIAQSA-N
MW533.38 g/mol
LogP6.28
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide

N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 146455741) has the molecular formula C26H21Cl2F3N4O and a molecular weight of 533.38 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide
PubChem CID146455741
Molecular FormulaC26H21Cl2F3N4O
Molecular Weight533.38 g/mol
Exact Mass532.10
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C26H21Cl2F3N4O/c1-34-8-9-35(25(34)32)15-17-10-18(20-4-2-3-5-21(20)26(29,30)31)13-19(11-17)24(36)33-14-16-6-7-22(27)23(28)12-16/h2-13,32H,14-15H2,1H3,(H,33,36)/b32-25+
InChIKeyWKZHBGZDYFHMNP-WGPBWIAQSA-N
XLogP6.28
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.38
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide (CID 146455741) is N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WKZHBGZDYFHMNP-WGPBWIAQSA-N. The full InChI is InChI=1S/C26H21Cl2F3N4O/c1-34-8-9-35(25(34)32)15-17-10-18(20-4-2-3-5-21(20)26(29,30)31)13-19(11-17)24(36)33-14-16-6-7-22(27)23(28)12-16/h2-13,32H,14-15H2,1H3,(H,33,36)/b32-25+.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide?
N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 533.38 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146455741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).