N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

C28H35F3N4O3S2 — CID 11296325

IUPACN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C28H35F3N4O3S2/c1-17(2)35(3)20-6-12-23(18(13-20)16-40(37,38)22-9-7-21(39-4)8-10-22)34-27(36)15-26-32-24-11-5-19(28(29,30)31)14-25(24)33-26/h5,7-11,14,17-18,20,23H,6,12-13,15-16H2,1-4H3,(H,32,33)(H,34,36)/t18-,20+,23-/m0/s1
InChIKeyRJNLRWBBEUXTKZ-NOXFTYBFSA-N
MW596.74 g/mol
LogP5.31
Rot. Bonds9

About N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11296325) has the molecular formula C28H35F3N4O3S2 and a molecular weight of 596.74 g/mol. Its IUPAC name is N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID11296325
Molecular FormulaC28H35F3N4O3S2
Molecular Weight596.74 g/mol
Exact Mass596.21
IUPAC NameN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C28H35F3N4O3S2/c1-17(2)35(3)20-6-12-23(18(13-20)16-40(37,38)22-9-7-21(39-4)8-10-22)34-27(36)15-26-32-24-11-5-19(28(29,30)31)14-25(24)33-26/h5,7-11,14,17-18,20,23H,6,12-13,15-16H2,1-4H3,(H,32,33)(H,34,36)/t18-,20+,23-/m0/s1
InChIKeyRJNLRWBBEUXTKZ-NOXFTYBFSA-N
XLogP5.31
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The IUPAC name of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11296325) is N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is RJNLRWBBEUXTKZ-NOXFTYBFSA-N. The full InChI is InChI=1S/C28H35F3N4O3S2/c1-17(2)35(3)20-6-12-23(18(13-20)16-40(37,38)22-9-7-21(39-4)8-10-22)34-27(36)15-26-32-24-11-5-19(28(29,30)31)14-25(24)33-26/h5,7-11,14,17-18,20,23H,6,12-13,15-16H2,1-4H3,(H,32,33)(H,34,36)/t18-,20+,23-/m0/s1.
What are the key properties of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 596.74 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11296325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).