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

C31H41F3N4O3S — CID 11467577

IUPACN-[(1S,2R,4R)-2-[(4-tert-butylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](NC(=O)Cc2nc3c(C(F)(F)F)cccc3[nH]2)[C@H](CS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C31H41F3N4O3S/c1-19(2)38(6)22-12-15-25(20(16-22)18-42(40,41)23-13-10-21(11-14-23)30(3,4)5)36-28(39)17-27-35-26-9-7-8-24(29(26)37-27)31(32,33)34/h7-11,13-14,19-20,22,25H,12,15-18H2,1-6H3,(H,35,37)(H,36,39)/t20-,22+,25-/m0/s1
InChIKeyAQKOLUZKBNCOKF-HOKHCIIBSA-N
MW606.76 g/mol
LogP5.89
Rot. Bonds8

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

N-[(1S,2R,4R)-2-[(4-tert-butylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11467577) has the molecular formula C31H41F3N4O3S and a molecular weight of 606.76 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-[(4-tert-butylphenyl)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-tert-butylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID11467577
Molecular FormulaC31H41F3N4O3S
Molecular Weight606.76 g/mol
Exact Mass606.29
IUPAC NameN-[(1S,2R,4R)-2-[(4-tert-butylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](NC(=O)Cc2nc3c(C(F)(F)F)cccc3[nH]2)[C@H](CS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C31H41F3N4O3S/c1-19(2)38(6)22-12-15-25(20(16-22)18-42(40,41)23-13-10-21(11-14-23)30(3,4)5)36-28(39)17-27-35-26-9-7-8-24(29(26)37-27)31(32,33)34/h7-11,13-14,19-20,22,25H,12,15-18H2,1-6H3,(H,35,37)(H,36,39)/t20-,22+,25-/m0/s1
InChIKeyAQKOLUZKBNCOKF-HOKHCIIBSA-N
XLogP5.89
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R,4R)-2-[(4-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11467577) is N-[(1S,2R,4R)-2-[(4-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is CC(C)N(C)[C@@H]1CC[C@H](NC(=O)Cc2nc3c(C(F)(F)F)cccc3[nH]2)[C@H](CS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of N-[(1S,2R,4R)-2-[(4-tert-butylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is AQKOLUZKBNCOKF-HOKHCIIBSA-N. The full InChI is InChI=1S/C31H41F3N4O3S/c1-19(2)38(6)22-12-15-25(20(16-22)18-42(40,41)23-13-10-21(11-14-23)30(3,4)5)36-28(39)17-27-35-26-9-7-8-24(29(26)37-27)31(32,33)34/h7-11,13-14,19-20,22,25H,12,15-18H2,1-6H3,(H,35,37)(H,36,39)/t20-,22+,25-/m0/s1.
What are the key properties of N-[(1S,2R,4R)-2-[(4-tert-butylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(1S,2R,4R)-2-[(4-tert-butylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 606.76 g/mol, XLogP of 5.89, 8 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-tert-butylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11467577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).