[(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

C36H46F3N3O2S — CID 18686155

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
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
InChIInChI=1S/C36H46F3N3O2S/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/t26-,29+,30-/m1/s1
InChIKeyJIRXWJTYRHPBOA-JJZPZGAKSA-N
MW641.84 g/mol
LogP7.73
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

[(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 (PubChem CID 18686155) has the molecular formula C36H46F3N3O2S and a molecular weight of 641.84 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.

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
PubChem CID18686155
Molecular FormulaC36H46F3N3O2S
Molecular Weight641.84 g/mol
Exact Mass641.33
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
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
InChIInChI=1S/C36H46F3N3O2S/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/t26-,29+,30-/m1/s1
InChIKeyJIRXWJTYRHPBOA-JJZPZGAKSA-N
XLogP7.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.84
LogP ≤ 57.73
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 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?
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 (CID 18686155) 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.
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?
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 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.
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?
The InChIKey is JIRXWJTYRHPBOA-JJZPZGAKSA-N. The full InChI is InChI=1S/C36H46F3N3O2S/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/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?
[(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 has a molecular weight of 641.84 g/mol, XLogP of 7.73, 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-[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 is sourced from PubChem (CID 18686155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).