(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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide

C88H90F15N9OS3 — CID 163825642

IUPAC(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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12.CC[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.CC[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccccc12
InChIInChI=1S/C30H31F6N3OS.C29H27F6N3S.C29H32F3N3S/c1-2-18-15-39-8-6-19(18)10-27(39)25(23-5-7-37-26-4-3-17(16-40)9-24(23)26)14-28(41)38-22-12-20(29(31,32)33)11-21(13-22)30(34,35)36;1-2-17-16-38-10-8-18(17)11-26(38)24(22-7-9-36-25-6-4-3-5-23(22)25)15-27(39)37-21-13-19(28(30,31)32)12-20(14-21)29(33,34)35;1-3-19-17-35-11-9-20(19)14-27(35)25(23-8-10-33-26-7-5-4-6-24(23)26)16-28(36)34-22-13-18(2)12-21(15-22)29(30,31)32/h3-5,7,9,11-13,18-19,25,27,40H,2,6,8,10,14-16H2,1H3,(H,38,41);2-7,9,12-14,17-18,24,26H,1,8,10-11,15-16H2,(H,37,39);4-8,10,12-13,15,19-20,25,27H,3,9,11,14,16-17H2,1-2H3,(H,34,36)/t18-,19?,25-,27-;17-,18?,24-,26-;19-,20?,25-,27-/m000/s1
InChIKeyNZFNOSFERGAPGE-PGYVEEHTSA-N
MW1670.92 g/mol
LogP23.48
Rot. Bonds19

About (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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide

(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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide (PubChem CID 163825642) has the molecular formula C88H90F15N9OS3 and a molecular weight of 1670.92 g/mol. Its IUPAC name is (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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide.

Molecular Properties

Compound Name(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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide
PubChem CID163825642
Molecular FormulaC88H90F15N9OS3
Molecular Weight1670.92 g/mol
Exact Mass1669.62
IUPAC Name(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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12.CC[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.CC[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccccc12
InChIInChI=1S/C30H31F6N3OS.C29H27F6N3S.C29H32F3N3S/c1-2-18-15-39-8-6-19(18)10-27(39)25(23-5-7-37-26-4-3-17(16-40)9-24(23)26)14-28(41)38-22-12-20(29(31,32)33)11-21(13-22)30(34,35)36;1-2-17-16-38-10-8-18(17)11-26(38)24(22-7-9-36-25-6-4-3-5-23(22)25)15-27(39)37-21-13-19(28(30,31)32)12-20(14-21)29(33,34)35;1-3-19-17-35-11-9-20(19)14-27(35)25(23-8-10-33-26-7-5-4-6-24(23)26)16-28(36)34-22-13-18(2)12-21(15-22)29(30,31)32/h3-5,7,9,11-13,18-19,25,27,40H,2,6,8,10,14-16H2,1H3,(H,38,41);2-7,9,12-14,17-18,24,26H,1,8,10-11,15-16H2,(H,37,39);4-8,10,12-13,15,19-20,25,27H,3,9,11,14,16-17H2,1-2H3,(H,34,36)/t18-,19?,25-,27-;17-,18?,24-,26-;19-,20?,25-,27-/m000/s1
InChIKeyNZFNOSFERGAPGE-PGYVEEHTSA-N
XLogP23.48
TPSA104.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001670.92
LogP ≤ 523.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide 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
2-(3-ethenyl-4-methylpiperidin-1-yl)-1-[6-(methylamino)quinolin-4-yl]propan-1-ol;methanethione;N-methyl-3,5-bis(trifluoromethyl)aniline
CID 145580881
[2-fluoro-5-[3-(1H-isoindol-5-yl)-2-pyridinyl]phenyl]methanol;5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-isoindole;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]-2-methylaniline;[3-[3-(1H-isoindol-5-yl)-2-pyridinyl]phenyl]methanol;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]-N,N,2-trimethylaniline
CID 157359893
1-N'-[3,5-bis(trifluoromethyl)phenyl]-1-N-[4-[(1S)-1-(5-methyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinolin-6-yl]ethene-1,1-diamine;1-N-[4-[(R)-(5-methyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-1-N'-[3-methyl-5-(trifluoromethyl)phenyl]ethene-1,1-diamine
CID 157532147
(R)-[(2R)-piperidin-2-yl]-[2-[6-(trifluoromethyl)-3-pyridinyl]quinolin-4-yl]methanol;(S)-[(2S)-piperidin-2-yl]-[2-[6-(trifluoromethyl)-3-pyridinyl]quinolin-4-yl]methanol
CID 158338076
(S)-[(2R)-piperidin-2-yl]-[2-[6-(trifluoromethyl)-3-pyridinyl]quinolin-4-yl]methanol;(R)-[(2S)-piperidin-2-yl]-[2-[6-(trifluoromethyl)-3-pyridinyl]quinolin-4-yl]methanol
CID 158338077

Frequently Asked Questions

What is the IUPAC name of (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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide?
The IUPAC name of (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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide (CID 163825642) is (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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide.
What is the SMILES notation for (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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide?
The canonical SMILES for (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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide is C=C[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12.CC[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.CC[C@H]1CN2CCC1C[C@H]2[C@@H](CC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccccc12.
What is the InChIKey of (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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide?
The InChIKey is NZFNOSFERGAPGE-PGYVEEHTSA-N. The full InChI is InChI=1S/C30H31F6N3OS.C29H27F6N3S.C29H32F3N3S/c1-2-18-15-39-8-6-19(18)10-27(39)25(23-5-7-37-26-4-3-17(16-40)9-24(23)26)14-28(41)38-22-12-20(29(31,32)33)11-21(13-22)30(34,35)36;1-2-17-16-38-10-8-18(17)11-26(38)24(22-7-9-36-25-6-4-3-5-23(22)25)15-27(39)37-21-13-19(28(30,31)32)12-20(14-21)29(33,34)35;1-3-19-17-35-11-9-20(19)14-27(35)25(23-8-10-33-26-7-5-4-6-24(23)26)16-28(36)34-22-13-18(2)12-21(15-22)29(30,31)32/h3-5,7,9,11-13,18-19,25,27,40H,2,6,8,10,14-16H2,1H3,(H,38,41);2-7,9,12-14,17-18,24,26H,1,8,10-11,15-16H2,(H,37,39);4-8,10,12-13,15,19-20,25,27H,3,9,11,14,16-17H2,1-2H3,(H,34,36)/t18-,19?,25-,27-;17-,18?,24-,26-;19-,20?,25-,27-/m000/s1.
What are the key properties of (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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide?
(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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide has a molecular weight of 1670.92 g/mol, XLogP of 23.48, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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)-3-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-quinolin-4-ylpropanethioamide is sourced from PubChem (CID 163825642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).