N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid

C23H24F3N3O4S — CID 68573846

IUPACN-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)c1ccc(C(=O)NC2CCCC(c3nc4ccccc4[nH]3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3O2S.C2HF3O2/c1-27(26)17-11-9-14(10-12-17)21(25)22-16-6-4-5-15(13-16)20-23-18-7-2-3-8-19(18)24-20;3-2(4,5)1(6)7/h2-3,7-12,15-16H,4-6,13H2,1H3,(H,22,25)(H,23,24);(H,6,7)
InChIKeyBRFDCVGVRCVRJA-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.39
Rot. Bonds4

About N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid

N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 68573846) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID68573846
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC NameN-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)c1ccc(C(=O)NC2CCCC(c3nc4ccccc4[nH]3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3O2S.C2HF3O2/c1-27(26)17-11-9-14(10-12-17)21(25)22-16-6-4-5-15(13-16)20-23-18-7-2-3-8-19(18)24-20;3-2(4,5)1(6)7/h2-3,7-12,15-16H,4-6,13H2,1H3,(H,22,25)(H,23,24);(H,6,7)
InChIKeyBRFDCVGVRCVRJA-UHFFFAOYSA-N
XLogP4.39
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-chloropyridine-3-carboxamide
CID 86638539
N-[(1S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3,5-dimethoxybenzamide
CID 143700080
N-[(3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 143699929
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
CID 59175200
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 71095713
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(ethylamino)-3-(methylamino)benzamide;ethane
CID 143700070
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 138036144
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide
CID 76559507
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 59174995
[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]carbamic acid
CID 68552156
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-6-fluoro-2H-benzotriazole-4-carboxamide
CID 166240017
N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid
CID 157284577

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid (CID 68573846) is N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid is CS(=O)c1ccc(C(=O)NC2CCCC(c3nc4ccccc4[nH]3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BRFDCVGVRCVRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S.C2HF3O2/c1-27(26)17-11-9-14(10-12-17)21(25)22-16-6-4-5-15(13-16)20-23-18-7-2-3-8-19(18)24-20;3-2(4,5)1(6)7/h2-3,7-12,15-16H,4-6,13H2,1H3,(H,22,25)(H,23,24);(H,6,7).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid?
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 495.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68573846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).