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

C35H46Cl3F4N3O2S — CID 18686166

IUPAC[(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride
SMILESCN(CC(=O)O[C@H]1C[C@H](CN2CCC(c3cnc(Cc4ccc(C(F)(F)F)cc4)s3)CC2)[C@@H](c2cccc(F)c2)C1)C(C)(C)C.Cl.Cl.Cl
InChIInChI=1S/C35H43F4N3O2S.3ClH/c1-34(2,3)41(4)22-33(43)44-29-18-26(30(19-29)25-6-5-7-28(36)17-25)21-42-14-12-24(13-15-42)31-20-40-32(45-31)16-23-8-10-27(11-9-23)35(37,38)39;;;/h5-11,17,20,24,26,29-30H,12-16,18-19,21-22H2,1-4H3;3*1H/t26-,29+,30-;;;/m1.../s1
InChIKeyWHTIATYRNTZCHE-PRXWSZSXSA-N
MW755.19 g/mol
LogP9.17
Rot. Bonds9

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

[(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride (PubChem CID 18686166) has the molecular formula C35H46Cl3F4N3O2S and a molecular weight of 755.19 g/mol. Its IUPAC name is [(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride.

Molecular Properties

Compound Name[(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride
PubChem CID18686166
Molecular FormulaC35H46Cl3F4N3O2S
Molecular Weight755.19 g/mol
Exact Mass753.23
IUPAC Name[(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride
SMILESCN(CC(=O)O[C@H]1C[C@H](CN2CCC(c3cnc(Cc4ccc(C(F)(F)F)cc4)s3)CC2)[C@@H](c2cccc(F)c2)C1)C(C)(C)C.Cl.Cl.Cl
InChIInChI=1S/C35H43F4N3O2S.3ClH/c1-34(2,3)41(4)22-33(43)44-29-18-26(30(19-29)25-6-5-7-28(36)17-25)21-42-14-12-24(13-15-42)31-20-40-32(45-31)16-23-8-10-27(11-9-23)35(37,38)39;;;/h5-11,17,20,24,26,29-30H,12-16,18-19,21-22H2,1-4H3;3*1H/t26-,29+,30-;;;/m1.../s1
InChIKeyWHTIATYRNTZCHE-PRXWSZSXSA-N
XLogP9.17
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.19
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]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-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride?
The IUPAC name of [(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride (CID 18686166) is [(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride.
What is the SMILES notation for [(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride?
The canonical SMILES for [(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride is CN(CC(=O)O[C@H]1C[C@H](CN2CCC(c3cnc(Cc4ccc(C(F)(F)F)cc4)s3)CC2)[C@@H](c2cccc(F)c2)C1)C(C)(C)C.Cl.Cl.Cl.
What is the InChIKey of [(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride?
The InChIKey is WHTIATYRNTZCHE-PRXWSZSXSA-N. The full InChI is InChI=1S/C35H43F4N3O2S.3ClH/c1-34(2,3)41(4)22-33(43)44-29-18-26(30(19-29)25-6-5-7-28(36)17-25)21-42-14-12-24(13-15-42)31-20-40-32(45-31)16-23-8-10-27(11-9-23)35(37,38)39;;;/h5-11,17,20,24,26,29-30H,12-16,18-19,21-22H2,1-4H3;3*1H/t26-,29+,30-;;;/m1.../s1.
What are the key properties of [(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride?
[(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride has a molecular weight of 755.19 g/mol, XLogP of 9.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride is sourced from PubChem (CID 18686166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).