2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate

C99H105F10N13O12S — CID 159775069

IUPAC2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(OCc2nccn2C)cc1.O=C(COC(=O)C1(O)CCCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(CSCc1ccccc1)N1CCN(c2ccccc2F)CC1.O=C(Cc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1.O=C1CCC(CCC(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)=NN1
InChIInChI=1S/C21H20F3N3O2.C20H22F3N3O3.C20H25F3N2O4.C19H21FN2OS.C19H17N3O2/c1-26-12-11-25-19(26)14-29-18-9-5-16(6-10-18)20(28)27(2)13-15-3-7-17(8-4-15)21(22,23)24;21-20(22,23)15-5-1-3-13(11-15)19(29)14-4-2-10-26(12-14)18(28)9-7-16-6-8-17(27)25-24-16;21-20(22,23)15-5-4-6-16(13-15)24-9-11-25(12-10-24)17(26)14-29-18(27)19(28)7-2-1-3-8-19;20-17-8-4-5-9-18(17)21-10-12-22(13-11-21)19(23)15-24-14-16-6-2-1-3-7-16;23-18(22-11-10-14-6-4-5-9-16(14)13-22)12-17-20-21-19(24-17)15-7-2-1-3-8-15/h3-12H,13-14H2,1-2H3;1,3,5,11,14H,2,4,6-10,12H2,(H,25,27);4-6,13,28H,1-3,7-12,14H2;1-9H,10-15H2;1-9H,10-13H2/t;14-;;;/m.0.../s1
InChIKeyNGPZDDTXFVIIRP-ONKSPNTESA-N
MW1891.05 g/mol
LogP16.33
Rot. Bonds23

About 2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate

2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate (PubChem CID 159775069) has the molecular formula C99H105F10N13O12S and a molecular weight of 1891.05 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate
PubChem CID159775069
Molecular FormulaC99H105F10N13O12S
Molecular Weight1891.05 g/mol
Exact Mass1889.76
IUPAC Name2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(OCc2nccn2C)cc1.O=C(COC(=O)C1(O)CCCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(CSCc1ccccc1)N1CCN(c2ccccc2F)CC1.O=C(Cc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1.O=C1CCC(CCC(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)=NN1
InChIInChI=1S/C21H20F3N3O2.C20H22F3N3O3.C20H25F3N2O4.C19H21FN2OS.C19H17N3O2/c1-26-12-11-25-19(26)14-29-18-9-5-16(6-10-18)20(28)27(2)13-15-3-7-17(8-4-15)21(22,23)24;21-20(22,23)15-5-1-3-13(11-15)19(29)14-4-2-10-26(12-14)18(28)9-7-16-6-8-17(27)25-24-16;21-20(22,23)15-5-4-6-16(13-15)24-9-11-25(12-10-24)17(26)14-29-18(27)19(28)7-2-1-3-8-19;20-17-8-4-5-9-18(17)21-10-12-22(13-11-21)19(23)15-24-14-16-6-2-1-3-7-16;23-18(22-11-10-14-6-4-5-9-16(14)13-22)12-17-20-21-19(24-17)15-7-2-1-3-8-15/h3-12H,13-14H2,1-2H3;1,3,5,11,14H,2,4,6-10,12H2,(H,25,27);4-6,13,28H,1-3,7-12,14H2;1-9H,10-15H2;1-9H,10-13H2/t;14-;;;/m.0.../s1
InChIKeyNGPZDDTXFVIIRP-ONKSPNTESA-N
XLogP16.33
TPSA279.06 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001891.05
LogP ≤ 516.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate with MolForge

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Related Compounds

N-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-methyl-4-[(1-methylimidazol-2-yl)methoxy]benzamide;1-[3-(1,1-difluoroethyl)phenyl]-4-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;(3S)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 157806159
N-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-methyl-4-[(1-methylimidazol-2-yl)methoxy]benzamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;(3R)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 159367301
N-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-methyl-4-[(1-methylimidazol-2-yl)methoxy]benzamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate;(3R)-1-phenyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 160541137

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate (CID 159775069) is 2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(OCc2nccn2C)cc1.O=C(COC(=O)C1(O)CCCCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(CSCc1ccccc1)N1CCN(c2ccccc2F)CC1.O=C(Cc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1.O=C1CCC(CCC(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)=NN1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate?
The InChIKey is NGPZDDTXFVIIRP-ONKSPNTESA-N. The full InChI is InChI=1S/C21H20F3N3O2.C20H22F3N3O3.C20H25F3N2O4.C19H21FN2OS.C19H17N3O2/c1-26-12-11-25-19(26)14-29-18-9-5-16(6-10-18)20(28)27(2)13-15-3-7-17(8-4-15)21(22,23)24;21-20(22,23)15-5-1-3-13(11-15)19(29)14-4-2-10-26(12-14)18(28)9-7-16-6-8-17(27)25-24-16;21-20(22,23)15-5-4-6-16(13-15)24-9-11-25(12-10-24)17(26)14-29-18(27)19(28)7-2-1-3-8-19;20-17-8-4-5-9-18(17)21-10-12-22(13-11-21)19(23)15-24-14-16-6-2-1-3-7-16;23-18(22-11-10-14-6-4-5-9-16(14)13-22)12-17-20-21-19(24-17)15-7-2-1-3-8-15/h3-12H,13-14H2,1-2H3;1,3,5,11,14H,2,4,6-10,12H2,(H,25,27);4-6,13,28H,1-3,7-12,14H2;1-9H,10-15H2;1-9H,10-13H2/t;14-;;;/m.0.../s1.
What are the key properties of 2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate?
2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate has a molecular weight of 1891.05 g/mol, XLogP of 16.33, 23 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone;N-methyl-4-[(1-methylimidazol-2-yl)methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;3-[3-oxo-3-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one;[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 159775069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).