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

C32H41F3N4O3S — CID 11227368

IUPACN-[(1S,2R,4R)-2-[(4-cyclopentylphenyl)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(C3CCCC3)cc2)C1
InChIInChI=1S/C32H41F3N4O3S/c1-20(2)39(3)24-13-16-27(37-30(40)18-29-36-28-10-6-9-26(31(28)38-29)32(33,34)35)23(17-24)19-43(41,42)25-14-11-22(12-15-25)21-7-4-5-8-21/h6,9-12,14-15,20-21,23-24,27H,4-5,7-8,13,16-19H2,1-3H3,(H,36,38)(H,37,40)/t23-,24+,27-/m0/s1
InChIKeyHLDXKIWINKORMJ-XFAFFCHDSA-N
MW618.77 g/mol
LogP6.25
Rot. Bonds9

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

N-[(1S,2R,4R)-2-[(4-cyclopentylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11227368) has the molecular formula C32H41F3N4O3S and a molecular weight of 618.77 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-[(4-cyclopentylphenyl)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-cyclopentylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID11227368
Molecular FormulaC32H41F3N4O3S
Molecular Weight618.77 g/mol
Exact Mass618.29
IUPAC NameN-[(1S,2R,4R)-2-[(4-cyclopentylphenyl)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(C3CCCC3)cc2)C1
InChIInChI=1S/C32H41F3N4O3S/c1-20(2)39(3)24-13-16-27(37-30(40)18-29-36-28-10-6-9-26(31(28)38-29)32(33,34)35)23(17-24)19-43(41,42)25-14-11-22(12-15-25)21-7-4-5-8-21/h6,9-12,14-15,20-21,23-24,27H,4-5,7-8,13,16-19H2,1-3H3,(H,36,38)(H,37,40)/t23-,24+,27-/m0/s1
InChIKeyHLDXKIWINKORMJ-XFAFFCHDSA-N
XLogP6.25
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R,4R)-2-[(4-cyclopentylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]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)-2-[(4-cyclopentylphenyl)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-cyclopentylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11227368) is N-[(1S,2R,4R)-2-[(4-cyclopentylphenyl)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-cyclopentylphenyl)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-cyclopentylphenyl)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(C3CCCC3)cc2)C1.
What is the InChIKey of N-[(1S,2R,4R)-2-[(4-cyclopentylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is HLDXKIWINKORMJ-XFAFFCHDSA-N. The full InChI is InChI=1S/C32H41F3N4O3S/c1-20(2)39(3)24-13-16-27(37-30(40)18-29-36-28-10-6-9-26(31(28)38-29)32(33,34)35)23(17-24)19-43(41,42)25-14-11-22(12-15-25)21-7-4-5-8-21/h6,9-12,14-15,20-21,23-24,27H,4-5,7-8,13,16-19H2,1-3H3,(H,36,38)(H,37,40)/t23-,24+,27-/m0/s1.
What are the key properties of N-[(1S,2R,4R)-2-[(4-cyclopentylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(1S,2R,4R)-2-[(4-cyclopentylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 618.77 g/mol, XLogP of 6.25, 9 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-cyclopentylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11227368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).