[(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride

C37H50Cl3F4N3O2S — CID 18686160

IUPAC[(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride
SMILESCCc1nc(Cc2cccc(C(F)(F)F)c2)sc1C1CCN(C[C@H]2C[C@H](OC(=O)CN(C)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C37H47F4N3O2S.3ClH/c1-6-32-35(47-33(42-32)18-24-9-7-11-28(17-24)37(39,40)41)25-13-15-44(16-14-25)22-27-20-30(46-34(45)23-43(5)36(2,3)4)21-31(27)26-10-8-12-29(38)19-26;;;/h7-12,17,19,25,27,30-31H,6,13-16,18,20-23H2,1-5H3;3*1H/t27-,30+,31-;;;/m1.../s1
InChIKeyPJMBXOIMFJDHRJ-KXALJFBWSA-N
MW783.24 g/mol
LogP9.73
Rot. Bonds10

About [(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride

[(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride (PubChem CID 18686160) has the molecular formula C37H50Cl3F4N3O2S and a molecular weight of 783.24 g/mol. Its IUPAC name is [(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride.

Molecular Properties

Compound Name[(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride
PubChem CID18686160
Molecular FormulaC37H50Cl3F4N3O2S
Molecular Weight783.24 g/mol
Exact Mass781.26
IUPAC Name[(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride
SMILESCCc1nc(Cc2cccc(C(F)(F)F)c2)sc1C1CCN(C[C@H]2C[C@H](OC(=O)CN(C)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C37H47F4N3O2S.3ClH/c1-6-32-35(47-33(42-32)18-24-9-7-11-28(17-24)37(39,40)41)25-13-15-44(16-14-25)22-27-20-30(46-34(45)23-43(5)36(2,3)4)21-31(27)26-10-8-12-29(38)19-26;;;/h7-12,17,19,25,27,30-31H,6,13-16,18,20-23H2,1-5H3;3*1H/t27-,30+,31-;;;/m1.../s1
InChIKeyPJMBXOIMFJDHRJ-KXALJFBWSA-N
XLogP9.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.24
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride?
The IUPAC name of [(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride (CID 18686160) is [(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride.
What is the SMILES notation for [(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride?
The canonical SMILES for [(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride is CCc1nc(Cc2cccc(C(F)(F)F)c2)sc1C1CCN(C[C@H]2C[C@H](OC(=O)CN(C)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of [(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride?
The InChIKey is PJMBXOIMFJDHRJ-KXALJFBWSA-N. The full InChI is InChI=1S/C37H47F4N3O2S.3ClH/c1-6-32-35(47-33(42-32)18-24-9-7-11-28(17-24)37(39,40)41)25-13-15-44(16-14-25)22-27-20-30(46-34(45)23-43(5)36(2,3)4)21-31(27)26-10-8-12-29(38)19-26;;;/h7-12,17,19,25,27,30-31H,6,13-16,18,20-23H2,1-5H3;3*1H/t27-,30+,31-;;;/m1.../s1.
What are the key properties of [(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride?
[(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride has a molecular weight of 783.24 g/mol, XLogP of 9.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-[[4-[4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride is sourced from PubChem (CID 18686160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).