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

C36H47F2N3O2S — CID 18686165

IUPAC[(1R,3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate
SMILESCCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2C[C@H](OC(=O)CN(C)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H47F2N3O2S/c1-6-32-35(44-33(39-32)18-24-10-12-28(37)13-11-24)25-14-16-41(17-15-25)22-27-20-30(43-34(42)23-40(5)36(2,3)4)21-31(27)26-8-7-9-29(38)19-26/h7-13,19,25,27,30-31H,6,14-18,20-23H2,1-5H3/t27-,30+,31-/m1/s1
InChIKeyPJPLVKKOEZBJOW-JMJMSVOMSA-N
MW623.85 g/mol
LogP7.59
Rot. Bonds10

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

[(1R,3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate (PubChem CID 18686165) has the molecular formula C36H47F2N3O2S and a molecular weight of 623.85 g/mol. Its IUPAC name is [(1R,3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-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-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate
PubChem CID18686165
Molecular FormulaC36H47F2N3O2S
Molecular Weight623.85 g/mol
Exact Mass623.34
IUPAC Name[(1R,3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate
SMILESCCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2C[C@H](OC(=O)CN(C)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H47F2N3O2S/c1-6-32-35(44-33(39-32)18-24-10-12-28(37)13-11-24)25-14-16-41(17-15-25)22-27-20-30(43-34(42)23-40(5)36(2,3)4)21-31(27)26-8-7-9-29(38)19-26/h7-13,19,25,27,30-31H,6,14-18,20-23H2,1-5H3/t27-,30+,31-/m1/s1
InChIKeyPJPLVKKOEZBJOW-JMJMSVOMSA-N
XLogP7.59
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.85
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-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-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate (CID 18686165) is [(1R,3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-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-[4-ethyl-2-[(4-fluorophenyl)methyl]-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-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate is CCc1nc(Cc2ccc(F)cc2)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-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate?
The InChIKey is PJPLVKKOEZBJOW-JMJMSVOMSA-N. The full InChI is InChI=1S/C36H47F2N3O2S/c1-6-32-35(44-33(39-32)18-24-10-12-28(37)13-11-24)25-14-16-41(17-15-25)22-27-20-30(43-34(42)23-40(5)36(2,3)4)21-31(27)26-8-7-9-29(38)19-26/h7-13,19,25,27,30-31H,6,14-18,20-23H2,1-5H3/t27-,30+,31-/m1/s1.
What are the key properties of [(1R,3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate?
[(1R,3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate has a molecular weight of 623.85 g/mol, XLogP of 7.59, 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-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate is sourced from PubChem (CID 18686165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).