N-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

C32H43F3N4O3S — CID 11227383

IUPACN-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCC(C)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
InChIInChI=1S/C32H43F3N4O3S/c1-20(2)9-10-22-11-14-25(15-12-22)43(41,42)19-23-17-24(39(5)21(3)4)13-16-27(23)37-30(40)18-29-36-28-8-6-7-26(31(28)38-29)32(33,34)35/h6-8,11-12,14-15,20-21,23-24,27H,9-10,13,16-19H2,1-5H3,(H,36,38)(H,37,40)/t23-,24+,27-/m0/s1
InChIKeyIDTHBOAJLCSPNU-XFAFFCHDSA-N
MW620.78 g/mol
LogP6.18
Rot. Bonds11

About N-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

N-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11227383) has the molecular formula C32H43F3N4O3S and a molecular weight of 620.78 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID11227383
Molecular FormulaC32H43F3N4O3S
Molecular Weight620.78 g/mol
Exact Mass620.30
IUPAC NameN-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCC(C)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
InChIInChI=1S/C32H43F3N4O3S/c1-20(2)9-10-22-11-14-25(15-12-22)43(41,42)19-23-17-24(39(5)21(3)4)13-16-27(23)37-30(40)18-29-36-28-8-6-7-26(31(28)38-29)32(33,34)35/h6-8,11-12,14-15,20-21,23-24,27H,9-10,13,16-19H2,1-5H3,(H,36,38)(H,37,40)/t23-,24+,27-/m0/s1
InChIKeyIDTHBOAJLCSPNU-XFAFFCHDSA-N
XLogP6.18
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]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-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11227383) is N-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]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-(3-methylbutyl)phenyl]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-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is CC(C)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-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is IDTHBOAJLCSPNU-XFAFFCHDSA-N. The full InChI is InChI=1S/C32H43F3N4O3S/c1-20(2)9-10-22-11-14-25(15-12-22)43(41,42)19-23-17-24(39(5)21(3)4)13-16-27(23)37-30(40)18-29-36-28-8-6-7-26(31(28)38-29)32(33,34)35/h6-8,11-12,14-15,20-21,23-24,27H,9-10,13,16-19H2,1-5H3,(H,36,38)(H,37,40)/t23-,24+,27-/m0/s1.
What are the key properties of N-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(1S,2R,4R)-2-[[4-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 620.78 g/mol, XLogP of 6.18, 11 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-(3-methylbutyl)phenyl]sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11227383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).