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

C27H29FN4O — CID 139535819

IUPAC2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1[C@H](CNC(=O)CF)Cc1ccc(C)cc1
InChIInChI=1S/C27H29FN4O/c1-19-7-11-21(12-8-19)15-23(17-30-26(33)16-28)32-25-6-4-3-5-24(25)31(27(32)29)18-22-13-9-20(2)10-14-22/h3-14,23,29H,15-18H2,1-2H3,(H,30,33)/b29-27-/t23-/m0/s1
InChIKeyUXZUCSZMYWJVDR-GDHFJQHYSA-N
MW444.55 g/mol
LogP4.46
Rot. Bonds8

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

2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide (PubChem CID 139535819) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide
PubChem CID139535819
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1[C@H](CNC(=O)CF)Cc1ccc(C)cc1
InChIInChI=1S/C27H29FN4O/c1-19-7-11-21(12-8-19)15-23(17-30-26(33)16-28)32-25-6-4-3-5-24(25)31(27(32)29)18-22-13-9-20(2)10-14-22/h3-14,23,29H,15-18H2,1-2H3,(H,30,33)/b29-27-/t23-/m0/s1
InChIKeyUXZUCSZMYWJVDR-GDHFJQHYSA-N
XLogP4.46
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pimozide
CID 16362
Oxatomide
CID 4615
1-(1-{[4-(6-methyl-5-oxo-3-phenyl-4,5-dihydropyrazin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10289038
1-(1-{[4-(5-methyl-6-oxo-3-phenyl-1,6-dihydropyrazin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10217663
Orphine
CID 21262767
1-(1-{[4-(5-oxo-3-phenyl-4,5-dihydropyrazin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10152003
1-(1-{[4-(6-oxo-3-phenyl-1,6-dihydropyrazin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10174144
N-benzyl-2-[3-[2-(benzylamino)-2-oxoethyl]-2-iminobenzimidazol-1-yl]acetamide
CID 53376045
Fluorphine
CID 145964378
3-[4-(4-benzhydrylpiperazin-1-yl)butyl]-1H-benzimidazol-2-one
CID 10026271
3-[5-(4-benzhydrylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
CID 10027000
1-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-1,3-dihydro-benzoimidazol-2-one
CID 10618985

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide (CID 139535819) is 2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide is [H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1[C@H](CNC(=O)CF)Cc1ccc(C)cc1.
What is the InChIKey of 2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
The InChIKey is UXZUCSZMYWJVDR-GDHFJQHYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-19-7-11-21(12-8-19)15-23(17-30-26(33)16-28)32-25-6-4-3-5-24(25)31(27(32)29)18-22-13-9-20(2)10-14-22/h3-14,23,29H,15-18H2,1-2H3,(H,30,33)/b29-27-/t23-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide has a molecular weight of 444.55 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 139535819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).