[2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate

C23H33ClF3N3O2S2 — CID 142648898

IUPAC[2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate
SMILESCN1C2CCC1C(CN(CCS)CCNCC(S)OC(=O)C(F)(F)F)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H33ClF3N3O2S2/c1-29-17-6-7-20(29)19(18(12-17)15-2-4-16(24)5-3-15)14-30(10-11-33)9-8-28-13-21(34)32-22(31)23(25,26)27/h2-5,17-21,28,33-34H,6-14H2,1H3
InChIKeyZKTAZILMRDHKLS-UHFFFAOYSA-N
MW540.12 g/mol
LogP4.09
Rot. Bonds11

About [2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate

[2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate (PubChem CID 142648898) has the molecular formula C23H33ClF3N3O2S2 and a molecular weight of 540.12 g/mol. Its IUPAC name is [2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate
PubChem CID142648898
Molecular FormulaC23H33ClF3N3O2S2
Molecular Weight540.12 g/mol
Exact Mass539.17
IUPAC Name[2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate
SMILESCN1C2CCC1C(CN(CCS)CCNCC(S)OC(=O)C(F)(F)F)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H33ClF3N3O2S2/c1-29-17-6-7-20(29)19(18(12-17)15-2-4-16(24)5-3-15)14-30(10-11-33)9-8-28-13-21(34)32-22(31)23(25,26)27/h2-5,17-21,28,33-34H,6-14H2,1H3
InChIKeyZKTAZILMRDHKLS-UHFFFAOYSA-N
XLogP4.09
TPSA44.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.12
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 59957967
(2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 59957969
[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate
CID 59919556
2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol
CID 12991656
[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate
CID 71093939
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
[(2R)-1-(18F)fluoropropan-2-yl] (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10497263
(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide
CID 59919631
(1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10085686
2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid
CID 68961064
(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde
CID 10015643
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71095069

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate (CID 142648898) is [2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate is CN1C2CCC1C(CN(CCS)CCNCC(S)OC(=O)C(F)(F)F)C(c1ccc(Cl)cc1)C2.
What is the InChIKey of [2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate?
The InChIKey is ZKTAZILMRDHKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClF3N3O2S2/c1-29-17-6-7-20(29)19(18(12-17)15-2-4-16(24)5-3-15)14-30(10-11-33)9-8-28-13-21(34)32-22(31)23(25,26)27/h2-5,17-21,28,33-34H,6-14H2,1H3.
What are the key properties of [2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate?
[2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate has a molecular weight of 540.12 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142648898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).