2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide

C27H27F3N4O — CID 139535816

IUPAC2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)C(F)(F)F)Cc1ccc(C)cc1
InChIInChI=1S/C27H27F3N4O/c1-18-7-11-20(12-8-18)15-22(16-32-25(35)27(28,29)30)34-24-6-4-3-5-23(24)33(26(34)31)17-21-13-9-19(2)10-14-21/h3-14,22,31H,15-17H2,1-2H3,(H,32,35)/b31-26-
InChIKeyGYDRZUAVKGOPMV-ZXPTYKNPSA-N
MW480.53 g/mol
LogP5.05
Rot. Bonds7

About 2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide

2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide (PubChem CID 139535816) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide
PubChem CID139535816
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)C(F)(F)F)Cc1ccc(C)cc1
InChIInChI=1S/C27H27F3N4O/c1-18-7-11-20(12-8-18)15-22(16-32-25(35)27(28,29)30)34-24-6-4-3-5-23(24)33(26(34)31)17-21-13-9-19(2)10-14-21/h3-14,22,31H,15-17H2,1-2H3,(H,32,35)/b31-26-
InChIKeyGYDRZUAVKGOPMV-ZXPTYKNPSA-N
XLogP5.05
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide (CID 139535816) is 2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide is [H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)C(F)(F)F)Cc1ccc(C)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
The InChIKey is GYDRZUAVKGOPMV-ZXPTYKNPSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-18-7-11-20(12-8-18)15-22(16-32-25(35)27(28,29)30)34-24-6-4-3-5-23(24)33(26(34)31)17-21-13-9-19(2)10-14-21/h3-14,22,31H,15-17H2,1-2H3,(H,32,35)/b31-26-.
What are the key properties of 2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide has a molecular weight of 480.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 139535816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).