N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

C26H23ClF3N5O — CID 146455792

IUPACN-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(C)c2)cc(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C26H23ClF3N5O/c1-16-10-17(5-6-22(16)27)14-33-24(36)20-12-18(15-35-9-8-34(2)25(35)31)11-19(13-20)21-4-3-7-32-23(21)26(28,29)30/h3-13,31H,14-15H2,1-2H3,(H,33,36)/b31-25+
InChIKeyYDHPEKHYIWUSFK-QCKNELIISA-N
MW513.95 g/mol
LogP5.33
Rot. Bonds6

About N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146455792) has the molecular formula C26H23ClF3N5O and a molecular weight of 513.95 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID146455792
Molecular FormulaC26H23ClF3N5O
Molecular Weight513.95 g/mol
Exact Mass513.15
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(C)c2)cc(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C26H23ClF3N5O/c1-16-10-17(5-6-22(16)27)14-33-24(36)20-12-18(15-35-9-8-34(2)25(35)31)11-19(13-20)21-4-3-7-32-23(21)26(28,29)30/h3-13,31H,14-15H2,1-2H3,(H,33,36)/b31-25+
InChIKeyYDHPEKHYIWUSFK-QCKNELIISA-N
XLogP5.33
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Wdr5-IN-4
CID 138319680
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpyridine-2-carboxamide
CID 122180064
N-[(3,5-dichlorophenyl)methyl]-3-[(3-methyl-2-oxoimidazol-1-yl)methyl]-5-(2-methyl-3-pyridinyl)benzamide
CID 168283338
2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(5-methyl-2-pyridinyl)benzamide
CID 11749459
4-chloro-N-[(1R)-1-[4-(2-methyl-4-pyridinyl)cyclohexyl]ethyl]benzamide
CID 121329969
5-[4-[3-[4-Chloro-5-(trifluoromethyl)phenyl]ureido]phenyl]-N-methylpyridine-2-carboxamide
CID 122180063
Unii-K399UL8ovb
CID 136662868
2-Chloro-N-[[4,4-difluoro-1-(6-fluoro-3-pyridyl)cyclohexyl]methyl]-5-methyl-benzamide
CID 86716263
2-Chloro-N-[4,4-difluoro-1-(6-trifluoromethyl-pyridin-3-yl)-cyclohexylmethyl]-3-methyl-benzamide
CID 86716291
US10807959, Example 38
CID 146370715
US10807959, Example 31
CID 146370738
US10807959, Example 24
CID 146370758

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146455792) is N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(C)c2)cc(-c2cccnc2C(F)(F)F)c1.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is YDHPEKHYIWUSFK-QCKNELIISA-N. The full InChI is InChI=1S/C26H23ClF3N5O/c1-16-10-17(5-6-22(16)27)14-33-24(36)20-12-18(15-35-9-8-34(2)25(35)31)11-19(13-20)21-4-3-7-32-23(21)26(28,29)30/h3-13,31H,14-15H2,1-2H3,(H,33,36)/b31-25+.
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 513.95 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146455792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).