N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

C29H37F3N4O3S — CID 11421840

About N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11421840) has the molecular formula C29H37F3N4O3S and a molecular weight of 578.70 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
• PubChem CID: 11421840
• Molecular Formula: C29H37F3N4O3S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.25
• IUPAC Name: N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
• SMILES: CCc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3c(C(F)(F)F)cccc3[nH]2)cc1
• InChI: InChI=1S/C29H37F3N4O3S/c1-5-19-9-12-22(13-10-19)40(38,39)17-20-15-21(36(4)18(2)3)11-14-24(20)34-27(37)16-26-33-25-8-6-7-23(28(25)35-26)29(30,31)32/h6-10,12-13,18,20-21,24H,5,11,14-17H2,1-4H3,(H,33,35)(H,34,37)/t20-,21+,24-/m0/s1
• InChIKey: WYIDDZWJJNBWTK-IMSXRSKXSA-N
• XLogP: 5.15
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?

The IUPAC name of N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11421840) is N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.

What is the SMILES notation for N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?

The canonical SMILES for N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is CCc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3c(C(F)(F)F)cccc3[nH]2)cc1.

What is the InChIKey of N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?

The InChIKey is WYIDDZWJJNBWTK-IMSXRSKXSA-N. The full InChI is InChI=1S/C29H37F3N4O3S/c1-5-19-9-12-22(13-10-19)40(38,39)17-20-15-21(36(4)18(2)3)11-14-24(20)34-27(37)16-26-33-25-8-6-7-23(28(25)35-26)29(30,31)32/h6-10,12-13,18,20-21,24H,5,11,14-17H2,1-4H3,(H,33,35)(H,34,37)/t20-,21+,24-/m0/s1.

What are the key properties of N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?

N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 578.70 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,4R)-2-[(4-ethylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11421840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).