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

C31H35F3N4O3S2 — CID 11296618

IUPACN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-thiophen-2-ylphenyl)sulfonylmethyl]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(-c3cccs3)cc2)C1
InChIInChI=1S/C31H35F3N4O3S2/c1-19(2)38(3)22-11-14-25(36-29(39)17-28-35-26-7-4-6-24(30(26)37-28)31(32,33)34)21(16-22)18-43(40,41)23-12-9-20(10-13-23)27-8-5-15-42-27/h4-10,12-13,15,19,21-22,25H,11,14,16-18H2,1-3H3,(H,35,37)(H,36,39)/t21-,22+,25-/m0/s1
InChIKeyQQLLOGOAVLVOAD-FBLLAGFSSA-N
MW632.77 g/mol
LogP6.32
Rot. Bonds9

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

N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-thiophen-2-ylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11296618) has the molecular formula C31H35F3N4O3S2 and a molecular weight of 632.77 g/mol. Its IUPAC name is N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-thiophen-2-ylphenyl)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-thiophen-2-ylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID11296618
Molecular FormulaC31H35F3N4O3S2
Molecular Weight632.77 g/mol
Exact Mass632.21
IUPAC NameN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-thiophen-2-ylphenyl)sulfonylmethyl]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(-c3cccs3)cc2)C1
InChIInChI=1S/C31H35F3N4O3S2/c1-19(2)38(3)22-11-14-25(36-29(39)17-28-35-26-7-4-6-24(30(26)37-28)31(32,33)34)21(16-22)18-43(40,41)23-12-9-20(10-13-23)27-8-5-15-42-27/h4-10,12-13,15,19,21-22,25H,11,14,16-18H2,1-3H3,(H,35,37)(H,36,39)/t21-,22+,25-/m0/s1
InChIKeyQQLLOGOAVLVOAD-FBLLAGFSSA-N
XLogP6.32
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-thiophen-2-ylphenyl)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-thiophen-2-ylphenyl)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-thiophen-2-ylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11296618) is N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-thiophen-2-ylphenyl)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-thiophen-2-ylphenyl)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-thiophen-2-ylphenyl)sulfonylmethyl]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(-c3cccs3)cc2)C1.
What is the InChIKey of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-thiophen-2-ylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is QQLLOGOAVLVOAD-FBLLAGFSSA-N. The full InChI is InChI=1S/C31H35F3N4O3S2/c1-19(2)38(3)22-11-14-25(36-29(39)17-28-35-26-7-4-6-24(30(26)37-28)31(32,33)34)21(16-22)18-43(40,41)23-12-9-20(10-13-23)27-8-5-15-42-27/h4-10,12-13,15,19,21-22,25H,11,14,16-18H2,1-3H3,(H,35,37)(H,36,39)/t21-,22+,25-/m0/s1.
What are the key properties of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-thiophen-2-ylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-thiophen-2-ylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 632.77 g/mol, XLogP of 6.32, 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-thiophen-2-ylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11296618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).