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

C31H41F3N4O3S — CID 11273475

IUPACN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCC(C)Cc1ccc(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
InChIInChI=1S/C31H41F3N4O3S/c1-19(2)15-21-9-12-24(13-10-21)42(40,41)18-22-16-23(38(5)20(3)4)11-14-26(22)36-29(39)17-28-35-27-8-6-7-25(30(27)37-28)31(32,33)34/h6-10,12-13,19-20,22-23,26H,11,14-18H2,1-5H3,(H,35,37)(H,36,39)/t22-,23+,26-/m0/s1
InChIKeyARQRVZLTAYIRAS-ZEVJAHDQSA-N
MW606.76 g/mol
LogP5.79
Rot. Bonds10

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

N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11273475) has the molecular formula C31H41F3N4O3S and a molecular weight of 606.76 g/mol. Its IUPAC name is N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID11273475
Molecular FormulaC31H41F3N4O3S
Molecular Weight606.76 g/mol
Exact Mass606.29
IUPAC NameN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCC(C)Cc1ccc(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
InChIInChI=1S/C31H41F3N4O3S/c1-19(2)15-21-9-12-24(13-10-21)42(40,41)18-22-16-23(38(5)20(3)4)11-14-26(22)36-29(39)17-28-35-27-8-6-7-25(30(27)37-28)31(32,33)34/h6-10,12-13,19-20,22-23,26H,11,14-18H2,1-5H3,(H,35,37)(H,36,39)/t22-,23+,26-/m0/s1
InChIKeyARQRVZLTAYIRAS-ZEVJAHDQSA-N
XLogP5.79
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(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-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The IUPAC name of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11273475) is N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is CC(C)Cc1ccc(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)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is ARQRVZLTAYIRAS-ZEVJAHDQSA-N. The full InChI is InChI=1S/C31H41F3N4O3S/c1-19(2)15-21-9-12-24(13-10-21)42(40,41)18-22-16-23(38(5)20(3)4)11-14-26(22)36-29(39)17-28-35-27-8-6-7-25(30(27)37-28)31(32,33)34/h6-10,12-13,19-20,22-23,26H,11,14-18H2,1-5H3,(H,35,37)(H,36,39)/t22-,23+,26-/m0/s1.
What are the key properties of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 606.76 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[[4-(2-methylpropyl)phenyl]sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11273475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).