1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one

C61H56F6N4O4S4 — CID 167668719

IUPAC1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccc4SC(F)(F)F)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1SC(F)(F)F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C31H27F3N2O2S2.C30H29F3N2O2S2/c1-3-22-13-15-29(39-22)27(38)17-19-8-7-9-21(16-19)36-25-14-12-20(26(37)4-2)18-24(25)35-30(36)23-10-5-6-11-28(23)40-31(32,33)34;1-3-25(36)20-12-13-24-23(17-20)34-29(22-9-4-5-10-27(22)39-30(31,32)33)35(24)21-8-6-7-19(15-21)16-26(37)28-14-11-18(2)38-28/h1,5-6,10-15,18-19,21H,4,7-9,16-17H2,2H3;4-5,9-14,17,19,21H,3,6-8,15-16H2,1-2H3/t2*19-,21+/m11/s1
InChIKeyTUAGMFUGDHACHK-MTZPEXLVSA-N
MW1151.40 g/mol
LogP18.24
Rot. Bonds16

About 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167668719) has the molecular formula C61H56F6N4O4S4 and a molecular weight of 1151.40 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one
PubChem CID167668719
Molecular FormulaC61H56F6N4O4S4
Molecular Weight1151.40 g/mol
Exact Mass1150.31
IUPAC Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccc4SC(F)(F)F)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1SC(F)(F)F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C31H27F3N2O2S2.C30H29F3N2O2S2/c1-3-22-13-15-29(39-22)27(38)17-19-8-7-9-21(16-19)36-25-14-12-20(26(37)4-2)18-24(25)35-30(36)23-10-5-6-11-28(23)40-31(32,33)34;1-3-25(36)20-12-13-24-23(17-20)34-29(22-9-4-5-10-27(22)39-30(31,32)33)35(24)21-8-6-7-19(15-21)16-26(37)28-14-11-18(2)38-28/h1,5-6,10-15,18-19,21H,4,7-9,16-17H2,2H3;4-5,9-14,17,19,21H,3,6-8,15-16H2,1-2H3/t2*19-,21+/m11/s1
InChIKeyTUAGMFUGDHACHK-MTZPEXLVSA-N
XLogP18.24
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.40
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one with MolForge

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Related Compounds

(3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one
CID 152892374
(2R)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione
CID 157264411
(2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
CID 158555549
N-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylsulfanyl-N-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide;2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)benzimidazole
CID 158589345
(2R)-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1,4-dione
CID 160166644
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione
CID 160252935
bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone
CID 167547078
1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-(4-methylphenyl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-phenacylcyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
CID 167607848
1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-(3-methylphenyl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-(4-methylphenyl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-phenacylcyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
CID 167608506
bis(2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);bis(2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile);1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone
CID 167689747
1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-(3-methylphenyl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-(4-methylphenyl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-phenacylcyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
CID 167693185
1-[1-[3-[2-(5-cyclopropylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-(5-methylthiophen-2-yl)-2-[(1S,3R)-3-[2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]ethanone
CID 167697818

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one (CID 167668719) is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccc4SC(F)(F)F)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1SC(F)(F)F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.
What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one?
The InChIKey is TUAGMFUGDHACHK-MTZPEXLVSA-N. The full InChI is InChI=1S/C31H27F3N2O2S2.C30H29F3N2O2S2/c1-3-22-13-15-29(39-22)27(38)17-19-8-7-9-21(16-19)36-25-14-12-20(26(37)4-2)18-24(25)35-30(36)23-10-5-6-11-28(23)40-31(32,33)34;1-3-25(36)20-12-13-24-23(17-20)34-29(22-9-4-5-10-27(22)39-30(31,32)33)35(24)21-8-6-7-19(15-21)16-26(37)28-14-11-18(2)38-28/h1,5-6,10-15,18-19,21H,4,7-9,16-17H2,2H3;4-5,9-14,17,19,21H,3,6-8,15-16H2,1-2H3/t2*19-,21+/m11/s1.
What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one?
1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 1151.40 g/mol, XLogP of 18.24, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167668719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).