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

C28H32F3N5O3S — CID 11753466

IUPACN-[(1S,2R,4R)-2-[(4-cyanophenyl)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#N)cc2)C1
InChIInChI=1S/C28H32F3N5O3S/c1-17(2)36(3)20-9-12-23(19(13-20)16-40(38,39)21-10-7-18(15-32)8-11-21)34-26(37)14-25-33-24-6-4-5-22(27(24)35-25)28(29,30)31/h4-8,10-11,17,19-20,23H,9,12-14,16H2,1-3H3,(H,33,35)(H,34,37)/t19-,20+,23-/m0/s1
InChIKeyZUMFLMDNBASWLS-MZKRTTBSSA-N
MW575.66 g/mol
LogP4.46
Rot. Bonds8

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

N-[(1S,2R,4R)-2-[(4-cyanophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11753466) has the molecular formula C28H32F3N5O3S and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-[(4-cyanophenyl)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-cyanophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID11753466
Molecular FormulaC28H32F3N5O3S
Molecular Weight575.66 g/mol
Exact Mass575.22
IUPAC NameN-[(1S,2R,4R)-2-[(4-cyanophenyl)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#N)cc2)C1
InChIInChI=1S/C28H32F3N5O3S/c1-17(2)36(3)20-9-12-23(19(13-20)16-40(38,39)21-10-7-18(15-32)8-11-21)34-26(37)14-25-33-24-6-4-5-22(27(24)35-25)28(29,30)31/h4-8,10-11,17,19-20,23H,9,12-14,16H2,1-3H3,(H,33,35)(H,34,37)/t19-,20+,23-/m0/s1
InChIKeyZUMFLMDNBASWLS-MZKRTTBSSA-N
XLogP4.46
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-2-[(4-cyanophenyl)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-cyanophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11753466) is N-[(1S,2R,4R)-2-[(4-cyanophenyl)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-cyanophenyl)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-cyanophenyl)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#N)cc2)C1.
What is the InChIKey of N-[(1S,2R,4R)-2-[(4-cyanophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is ZUMFLMDNBASWLS-MZKRTTBSSA-N. The full InChI is InChI=1S/C28H32F3N5O3S/c1-17(2)36(3)20-9-12-23(19(13-20)16-40(38,39)21-10-7-18(15-32)8-11-21)34-26(37)14-25-33-24-6-4-5-22(27(24)35-25)28(29,30)31/h4-8,10-11,17,19-20,23H,9,12-14,16H2,1-3H3,(H,33,35)(H,34,37)/t19-,20+,23-/m0/s1.
What are the key properties of N-[(1S,2R,4R)-2-[(4-cyanophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(1S,2R,4R)-2-[(4-cyanophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 575.66 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-2-[(4-cyanophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11753466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).