anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

C75H83F3N8O6S2 — CID 159977904

IUPACanilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
SMILESC(=N/c1ccccc1)\c1ccccc1.CCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.CCC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(CO)cc12.O=S(=O)(O)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C29H33F3N4OS.C20H26N2O2.C13H13NO3S.C13H11N/c1-3-19-15-36-9-7-20(19)13-26(36)27(23-6-8-33-25-5-4-18(16-37)12-24(23)25)35-28(38)34-22-11-17(2)10-21(14-22)29(30,31)32;1-2-14-11-22-8-6-15(14)10-19(22)20(24)16-5-7-21-18-4-3-13(12-23)9-17(16)18;15-18(16,17)13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38);3-5,7,9,14-15,19-20,23-24H,2,6,8,10-12H2,1H3;1-10,13-14H,(H,15,16,17);1-11H/b;;;14-11+/t19?,20?,26?,27-;14?,15?,19?,20-;;/m11../s1
InChIKeyOFJTZXFEHHDGHZ-GGZADGJISA-N
MW1313.67 g/mol
LogP15.21
Rot. Bonds16

About anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 159977904) has the molecular formula C75H83F3N8O6S2 and a molecular weight of 1313.67 g/mol. Its IUPAC name is anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Nameanilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
PubChem CID159977904
Molecular FormulaC75H83F3N8O6S2
Molecular Weight1313.67 g/mol
Exact Mass1312.58
IUPAC Nameanilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
SMILESC(=N/c1ccccc1)\c1ccccc1.CCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.CCC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(CO)cc12.O=S(=O)(O)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C29H33F3N4OS.C20H26N2O2.C13H13NO3S.C13H11N/c1-3-19-15-36-9-7-20(19)13-26(36)27(23-6-8-33-25-5-4-18(16-37)12-24(23)25)35-28(38)34-22-11-17(2)10-21(14-22)29(30,31)32;1-2-14-11-22-8-6-15(14)10-19(22)20(24)16-5-7-21-18-4-3-13(12-23)9-17(16)18;15-18(16,17)13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38);3-5,7,9,14-15,19-20,23-24H,2,6,8,10-12H2,1H3;1-10,13-14H,(H,15,16,17);1-11H/b;;;14-11+/t19?,20?,26?,27-;14?,15?,19?,20-;;/m11../s1
InChIKeyOFJTZXFEHHDGHZ-GGZADGJISA-N
XLogP15.21
TPSA195.77 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001313.67
LogP ≤ 515.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea with MolForge

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Related Compounds

1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 58077538
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea
CID 71577290
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea
CID 88560538
1-[4-[(5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 117694093
1-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 132273839
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 132273842
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea
CID 132273844
(E)-1,3-diphenylprop-2-en-1-one;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid
CID 157398312
(1-Benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;1-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]-3-phenylthiourea;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanamine;(3-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanol;4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylethyl]-6-methylquinoline;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;yttrium
CID 159938781
1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid
CID 161033612
(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide
CID 163643196
(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-[6-(hydroxymethyl)quinolin-4-yl]propanethioamide;(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-3-quinolin-4-ylpropanethioamide
CID 163785017

Frequently Asked Questions

What is the IUPAC name of anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (CID 159977904) is anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea is C(=N/c1ccccc1)\c1ccccc1.CCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.CCC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(CO)cc12.O=S(=O)(O)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OFJTZXFEHHDGHZ-GGZADGJISA-N. The full InChI is InChI=1S/C29H33F3N4OS.C20H26N2O2.C13H13NO3S.C13H11N/c1-3-19-15-36-9-7-20(19)13-26(36)27(23-6-8-33-25-5-4-18(16-37)12-24(23)25)35-28(38)34-22-11-17(2)10-21(14-22)29(30,31)32;1-2-14-11-22-8-6-15(14)10-19(22)20(24)16-5-7-21-18-4-3-13(12-23)9-17(16)18;15-18(16,17)13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38);3-5,7,9,14-15,19-20,23-24H,2,6,8,10-12H2,1H3;1-10,13-14H,(H,15,16,17);1-11H/b;;;14-11+/t19?,20?,26?,27-;14?,15?,19?,20-;;/m11../s1.
What are the key properties of anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 1313.67 g/mol, XLogP of 15.21, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 159977904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).