3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide

C28H25F5N4O — CID 146456453

IUPAC3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](c2ccc(F)c(C)c2)C(F)(F)F)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C28H25F5N4O/c1-16-11-22(29)5-6-23(16)20-12-18(15-37-9-8-36(3)27(37)34)13-21(14-20)26(38)35-25(28(31,32)33)19-4-7-24(30)17(2)10-19/h4-14,25,34H,15H2,1-3H3,(H,35,38)/b34-27+/t25-/m0/s1
InChIKeyGGHFFQWJGTYANA-JHGGYZDPSA-N
MW528.53 g/mol
LogP5.95
Rot. Bonds6

About 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide

3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide (PubChem CID 146456453) has the molecular formula C28H25F5N4O and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide
PubChem CID146456453
Molecular FormulaC28H25F5N4O
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Name3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](c2ccc(F)c(C)c2)C(F)(F)F)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C28H25F5N4O/c1-16-11-22(29)5-6-23(16)20-12-18(15-37-9-8-36(3)27(37)34)13-21(14-20)26(38)35-25(28(31,32)33)19-4-7-24(30)17(2)10-19/h4-14,25,34H,15H2,1-3H3,(H,35,38)/b34-27+/t25-/m0/s1
InChIKeyGGHFFQWJGTYANA-JHGGYZDPSA-N
XLogP5.95
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide with MolForge

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Related Compounds

N-[(4-chloro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146456000
3-(4-fluoro-2-methylphenyl)-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146456497
5-(4-Fluoro-2-methylphenyl)-2-[(4-fluoro-3-methylphenyl)methyl]-7-[(2-imino-3-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572470
N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 155556853
3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 155562726
N-[(3-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 155564728
N-[(3,5-dichlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 155569468
N-(4-diethylamino-1-methyl-butyl)-N''-[3-fluoro-2-(2-naphthalen-1-yl-ethyl)-benzoyl]-guanidine
CID 10050686
US10844044, Example 217
CID 146455717
US10844044, Example 186
CID 146455725
US10844044, Example 90
CID 146455741
US10844044, Example 154
CID 146455769

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide (CID 146456453) is 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](c2ccc(F)c(C)c2)C(F)(F)F)cc(-c2ccc(F)cc2C)c1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide?
The InChIKey is GGHFFQWJGTYANA-JHGGYZDPSA-N. The full InChI is InChI=1S/C28H25F5N4O/c1-16-11-22(29)5-6-23(16)20-12-18(15-37-9-8-36(3)27(37)34)13-21(14-20)26(38)35-25(28(31,32)33)19-4-7-24(30)17(2)10-19/h4-14,25,34H,15H2,1-3H3,(H,35,38)/b34-27+/t25-/m0/s1.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide?
3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide has a molecular weight of 528.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 146456453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).