N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C29H24BrF5N4O — CID 146455725

IUPACN-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC2(c3cccc(Br)c3)CCC2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C29H24BrF5N4O/c1-38-10-11-39(27(38)36)16-17-12-22(21-7-6-20(31)15-24(21)29(33,34)35)25(32)23(13-17)26(40)37-28(8-3-9-28)18-4-2-5-19(30)14-18/h2,4-7,10-15,36H,3,8-9,16H2,1H3,(H,37,40)/b36-27+
InChIKeyWTOJAMPKAKOIJC-KJFHWCLQSA-N
MW619.43 g/mol
LogP6.89
Rot. Bonds6

About N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146455725) has the molecular formula C29H24BrF5N4O and a molecular weight of 619.43 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146455725
Molecular FormulaC29H24BrF5N4O
Molecular Weight619.43 g/mol
Exact Mass618.11
IUPAC NameN-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC2(c3cccc(Br)c3)CCC2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C29H24BrF5N4O/c1-38-10-11-39(27(38)36)16-17-12-22(21-7-6-20(31)15-24(21)29(33,34)35)25(32)23(13-17)26(40)37-28(8-3-9-28)18-4-2-5-19(30)14-18/h2,4-7,10-15,36H,3,8-9,16H2,1H3,(H,37,40)/b36-27+
InChIKeyWTOJAMPKAKOIJC-KJFHWCLQSA-N
XLogP6.89
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.43
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluoro-2-methylphenyl)-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146456497
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
US10844044, Example 154
CID 146455769
US10844044, Example 54
CID 146456042
US10844044, Example 30
CID 146456357
US10844044, Example 45
CID 146456453
US10844044, Example 109
CID 146456475
US10844044, Example 29
CID 146456564
US10844044, Example 31
CID 146456751
US10844044, Example 32
CID 146456804
US10844044, Example 158
CID 146457599

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146455725) is N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC2(c3cccc(Br)c3)CCC2)c(F)c(-c2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is WTOJAMPKAKOIJC-KJFHWCLQSA-N. The full InChI is InChI=1S/C29H24BrF5N4O/c1-38-10-11-39(27(38)36)16-17-12-22(21-7-6-20(31)15-24(21)29(33,34)35)25(32)23(13-17)26(40)37-28(8-3-9-28)18-4-2-5-19(30)14-18/h2,4-7,10-15,36H,3,8-9,16H2,1H3,(H,37,40)/b36-27+.
What are the key properties of N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 619.43 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)cyclobutyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146455725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).