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

C28H25F5N4O — CID 146456751

IUPAC3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C(F)(F)F)c2)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C28H25F5N4O/c1-16-10-22(29)5-6-23(16)20-11-18(15-37-9-8-36(3)27(37)34)12-21(13-20)26(38)35-17(2)19-4-7-25(30)24(14-19)28(31,32)33/h4-14,17,34H,15H2,1-3H3,(H,35,38)/b34-27+/t17-/m0/s1
InChIKeyNVZGYYXYJQXBPR-JQQQUIBWSA-N
MW528.53 g/mol
LogP6.12
Rot. Bonds6

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

3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146456751) has the molecular formula C28H25F5N4O and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146456751
Molecular FormulaC28H25F5N4O
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Name3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C(F)(F)F)c2)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C28H25F5N4O/c1-16-10-22(29)5-6-23(16)20-11-18(15-37-9-8-36(3)27(37)34)12-21(13-20)26(38)35-17(2)19-4-7-25(30)24(14-19)28(31,32)33/h4-14,17,34H,15H2,1-3H3,(H,35,38)/b34-27+/t17-/m0/s1
InChIKeyNVZGYYXYJQXBPR-JQQQUIBWSA-N
XLogP6.12
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 ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146456751) is 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C(F)(F)F)c2)cc(-c2ccc(F)cc2C)c1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is NVZGYYXYJQXBPR-JQQQUIBWSA-N. The full InChI is InChI=1S/C28H25F5N4O/c1-16-10-22(29)5-6-23(16)20-11-18(15-37-9-8-36(3)27(37)34)12-21(13-20)26(38)35-17(2)19-4-7-25(30)24(14-19)28(31,32)33/h4-14,17,34H,15H2,1-3H3,(H,35,38)/b34-27+/t17-/m0/s1.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 528.53 g/mol, XLogP of 6.12, 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)-N-[(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146456751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).