acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole

C37H41FN4O3 — CID 143871428

IUPACacetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole
SMILESCC(=O)O.Cc1ccc(C(N)=O)c(NC2CCCCC2)c1.Cc1ccccc1-c1c(C)cccc1-c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C21H17FN2.C14H20N2O.C2H4O2/c1-13-6-3-4-8-16(13)20-14(2)7-5-9-17(20)21-23-18-11-10-15(22)12-19(18)24-21;1-10-7-8-12(14(15)17)13(9-10)16-11-5-3-2-4-6-11;1-2(3)4/h3-12H,1-2H3,(H,23,24);7-9,11,16H,2-6H2,1H3,(H2,15,17);1H3,(H,3,4)
InChIKeySYMQXVIOFWIACD-UHFFFAOYSA-N
MW608.76 g/mol
LogP8.58
Rot. Bonds5

About acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole

acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole (PubChem CID 143871428) has the molecular formula C37H41FN4O3 and a molecular weight of 608.76 g/mol. Its IUPAC name is acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Nameacetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole
PubChem CID143871428
Molecular FormulaC37H41FN4O3
Molecular Weight608.76 g/mol
Exact Mass608.32
IUPAC Nameacetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole
SMILESCC(=O)O.Cc1ccc(C(N)=O)c(NC2CCCCC2)c1.Cc1ccccc1-c1c(C)cccc1-c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C21H17FN2.C14H20N2O.C2H4O2/c1-13-6-3-4-8-16(13)20-14(2)7-5-9-17(20)21-23-18-11-10-15(22)12-19(18)24-21;1-10-7-8-12(14(15)17)13(9-10)16-11-5-3-2-4-6-11;1-2(3)4/h3-12H,1-2H3,(H,23,24);7-9,11,16H,2-6H2,1H3,(H2,15,17);1H3,(H,3,4)
InChIKeySYMQXVIOFWIACD-UHFFFAOYSA-N
XLogP8.58
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclohexylamino)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)indol-1-yl]benzamide
CID 123990300
N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 143871378
4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[[(1S,2R)-2-(hydroxymethyl)cyclopentyl]amino]benzamide
CID 58338322
[4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 58338325
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide
CID 58338185
2-[2-(dimethylamino)ethylamino]-4-[2-[4-(6-fluoro-1H-benzimidazol-2-yl)-9H-fluoren-9-yl]ethyl]benzamide
CID 143871509
2-(cyclooctylamino)-4-methylbenzoic acid
CID 63512183
4-methyl-2-(piperidin-4-ylamino)benzamide
CID 62308857
N-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]acetamide
CID 10000153
2-(cyclopentylamino)-4-methylbenzoic acid
CID 62710261
2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide
CID 58338225
4-(6-fluoro-1H-benzimidazol-2-yl)fluoren-9-one
CID 59208169

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole?
The IUPAC name of acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole (CID 143871428) is acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole.
What is the SMILES notation for acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole?
The canonical SMILES for acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole is CC(=O)O.Cc1ccc(C(N)=O)c(NC2CCCCC2)c1.Cc1ccccc1-c1c(C)cccc1-c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole?
The InChIKey is SYMQXVIOFWIACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2.C14H20N2O.C2H4O2/c1-13-6-3-4-8-16(13)20-14(2)7-5-9-17(20)21-23-18-11-10-15(22)12-19(18)24-21;1-10-7-8-12(14(15)17)13(9-10)16-11-5-3-2-4-6-11;1-2(3)4/h3-12H,1-2H3,(H,23,24);7-9,11,16H,2-6H2,1H3,(H2,15,17);1H3,(H,3,4).
What are the key properties of acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole?
acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole has a molecular weight of 608.76 g/mol, XLogP of 8.58, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 143871428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).