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

C36H49Cl3F3N3O2S — CID 18686154

IUPAC[(1R,3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride
SMILESCCc1nc(Cc2ccc(F)cc2F)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/C36H46F3N3O2S.3ClH/c1-6-32-35(45-33(40-32)18-25-10-11-28(38)19-31(25)39)23-12-14-42(15-13-23)21-26-17-29(44-34(43)22-41(5)36(2,3)4)20-30(26)24-8-7-9-27(37)16-24;;;/h7-11,16,19,23,26,29-30H,6,12-15,17-18,20-22H2,1-5H3;3*1H/t26-,29+,30-;;;/m1.../s1
InChIKeyDKBCSLGLCZMIDT-PRXWSZSXSA-N
MW751.23 g/mol
LogP8.99
Rot. Bonds10

About [(1R,3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-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-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride (PubChem CID 18686154) has the molecular formula C36H49Cl3F3N3O2S and a molecular weight of 751.23 g/mol. Its IUPAC name is [(1R,3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-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-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride
PubChem CID18686154
Molecular FormulaC36H49Cl3F3N3O2S
Molecular Weight751.23 g/mol
Exact Mass749.26
IUPAC Name[(1R,3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride
SMILESCCc1nc(Cc2ccc(F)cc2F)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/C36H46F3N3O2S.3ClH/c1-6-32-35(45-33(40-32)18-25-10-11-28(38)19-31(25)39)23-12-14-42(15-13-23)21-26-17-29(44-34(43)22-41(5)36(2,3)4)20-30(26)24-8-7-9-27(37)16-24;;;/h7-11,16,19,23,26,29-30H,6,12-15,17-18,20-22H2,1-5H3;3*1H/t26-,29+,30-;;;/m1.../s1
InChIKeyDKBCSLGLCZMIDT-PRXWSZSXSA-N
XLogP8.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.23
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-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-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-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-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride (CID 18686154) is [(1R,3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-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-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-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-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride is CCc1nc(Cc2ccc(F)cc2F)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-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride?
The InChIKey is DKBCSLGLCZMIDT-PRXWSZSXSA-N. The full InChI is InChI=1S/C36H46F3N3O2S.3ClH/c1-6-32-35(45-33(40-32)18-25-10-11-28(38)19-31(25)39)23-12-14-42(15-13-23)21-26-17-29(44-34(43)22-41(5)36(2,3)4)20-30(26)24-8-7-9-27(37)16-24;;;/h7-11,16,19,23,26,29-30H,6,12-15,17-18,20-22H2,1-5H3;3*1H/t26-,29+,30-;;;/m1.../s1.
What are the key properties of [(1R,3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-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-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-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 751.23 g/mol, XLogP of 8.99, 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-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-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 18686154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).