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

C30H39F3N4O3S — CID 11342351

IUPACN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-propylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCCCc1ccc(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/C30H39F3N4O3S/c1-5-7-20-10-13-23(14-11-20)41(39,40)18-21-16-22(37(4)19(2)3)12-15-25(21)35-28(38)17-27-34-26-9-6-8-24(29(26)36-27)30(31,32)33/h6,8-11,13-14,19,21-22,25H,5,7,12,15-18H2,1-4H3,(H,34,36)(H,35,38)/t21-,22+,25-/m0/s1
InChIKeyALAOJFCEUYZLEH-FBLLAGFSSA-N
MW592.73 g/mol
LogP5.54
Rot. Bonds10

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

N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-propylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11342351) has the molecular formula C30H39F3N4O3S and a molecular weight of 592.73 g/mol. Its IUPAC name is N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-propylphenyl)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-propylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID11342351
Molecular FormulaC30H39F3N4O3S
Molecular Weight592.73 g/mol
Exact Mass592.27
IUPAC NameN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-propylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCCCc1ccc(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/C30H39F3N4O3S/c1-5-7-20-10-13-23(14-11-20)41(39,40)18-21-16-22(37(4)19(2)3)12-15-25(21)35-28(38)17-27-34-26-9-6-8-24(29(26)36-27)30(31,32)33/h6,8-11,13-14,19,21-22,25H,5,7,12,15-18H2,1-4H3,(H,34,36)(H,35,38)/t21-,22+,25-/m0/s1
InChIKeyALAOJFCEUYZLEH-FBLLAGFSSA-N
XLogP5.54
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-propylphenyl)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-propylphenyl)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-propylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11342351) is N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-propylphenyl)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-propylphenyl)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-propylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is CCCc1ccc(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-propylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is ALAOJFCEUYZLEH-FBLLAGFSSA-N. The full InChI is InChI=1S/C30H39F3N4O3S/c1-5-7-20-10-13-23(14-11-20)41(39,40)18-21-16-22(37(4)19(2)3)12-15-25(21)35-28(38)17-27-34-26-9-6-8-24(29(26)36-27)30(31,32)33/h6,8-11,13-14,19,21-22,25H,5,7,12,15-18H2,1-4H3,(H,34,36)(H,35,38)/t21-,22+,25-/m0/s1.
What are the key properties of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-propylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-propylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 592.73 g/mol, XLogP of 5.54, 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-propylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11342351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).