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

C27H32BrF3N4O3S — CID 11192943

IUPACN-[(1S,2R,4R)-2-[(4-bromophenyl)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(Br)cc2)C1
InChIInChI=1S/C27H32BrF3N4O3S/c1-16(2)35(3)19-9-12-22(17(13-19)15-39(37,38)20-10-7-18(28)8-11-20)33-25(36)14-24-32-23-6-4-5-21(26(23)34-24)27(29,30)31/h4-8,10-11,16-17,19,22H,9,12-15H2,1-3H3,(H,32,34)(H,33,36)/t17-,19+,22-/m0/s1
InChIKeyPNNURZBAOYBVQO-KPLVRAHFSA-N
MW629.54 g/mol
LogP5.35
Rot. Bonds8

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

N-[(1S,2R,4R)-2-[(4-bromophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11192943) has the molecular formula C27H32BrF3N4O3S and a molecular weight of 629.54 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-[(4-bromophenyl)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-bromophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID11192943
Molecular FormulaC27H32BrF3N4O3S
Molecular Weight629.54 g/mol
Exact Mass628.13
IUPAC NameN-[(1S,2R,4R)-2-[(4-bromophenyl)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(Br)cc2)C1
InChIInChI=1S/C27H32BrF3N4O3S/c1-16(2)35(3)19-9-12-22(17(13-19)15-39(37,38)20-10-7-18(28)8-11-20)33-25(36)14-24-32-23-6-4-5-21(26(23)34-24)27(29,30)31/h4-8,10-11,16-17,19,22H,9,12-15H2,1-3H3,(H,32,34)(H,33,36)/t17-,19+,22-/m0/s1
InChIKeyPNNURZBAOYBVQO-KPLVRAHFSA-N
XLogP5.35
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-2-[(4-bromophenyl)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-bromophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11192943) is N-[(1S,2R,4R)-2-[(4-bromophenyl)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-bromophenyl)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-bromophenyl)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(Br)cc2)C1.
What is the InChIKey of N-[(1S,2R,4R)-2-[(4-bromophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is PNNURZBAOYBVQO-KPLVRAHFSA-N. The full InChI is InChI=1S/C27H32BrF3N4O3S/c1-16(2)35(3)19-9-12-22(17(13-19)15-39(37,38)20-10-7-18(28)8-11-20)33-25(36)14-24-32-23-6-4-5-21(26(23)34-24)27(29,30)31/h4-8,10-11,16-17,19,22H,9,12-15H2,1-3H3,(H,32,34)(H,33,36)/t17-,19+,22-/m0/s1.
What are the key properties of N-[(1S,2R,4R)-2-[(4-bromophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(1S,2R,4R)-2-[(4-bromophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 629.54 g/mol, XLogP of 5.35, 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-bromophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11192943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).