[(1R,3S,4S)-3-[[4-[2-[(3,4-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 18686159

IUPAC[(1R,3S,4S)-3-[[4-[2-[(3,4-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)c(F)c2)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)17-23-10-11-30(38)31(39)16-23)24-12-14-42(15-13-24)21-26-19-28(44-34(43)22-41(5)36(2,3)4)20-29(26)25-8-7-9-27(37)18-25/h7-11,16,18,24,26,28-29H,6,12-15,17,19-22H2,1-5H3/t26-,28+,29-/m1/s1
InChIKeyYTQSPTVLJAFYRJ-XNFLFYSQSA-N
MW641.84 g/mol
LogP7.73
Rot. Bonds10

About [(1R,3S,4S)-3-[[4-[2-[(3,4-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-[(3,4-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 18686159) has the molecular formula C36H46F3N3O2S and a molecular weight of 641.84 g/mol. Its IUPAC name is [(1R,3S,4S)-3-[[4-[2-[(3,4-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-[(3,4-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate
PubChem CID18686159
Molecular FormulaC36H46F3N3O2S
Molecular Weight641.84 g/mol
Exact Mass641.33
IUPAC Name[(1R,3S,4S)-3-[[4-[2-[(3,4-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)c(F)c2)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)17-23-10-11-30(38)31(39)16-23)24-12-14-42(15-13-24)21-26-19-28(44-34(43)22-41(5)36(2,3)4)20-29(26)25-8-7-9-27(37)18-25/h7-11,16,18,24,26,28-29H,6,12-15,17,19-22H2,1-5H3/t26-,28+,29-/m1/s1
InChIKeyYTQSPTVLJAFYRJ-XNFLFYSQSA-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-[(3,4-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-[[4-[2-[(3,4-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-[(3,4-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate (CID 18686159) is [(1R,3S,4S)-3-[[4-[2-[(3,4-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-[(3,4-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-[(3,4-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)c(F)c2)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-[(3,4-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 YTQSPTVLJAFYRJ-XNFLFYSQSA-N. The full InChI is InChI=1S/C36H46F3N3O2S/c1-6-32-35(45-33(40-32)17-23-10-11-30(38)31(39)16-23)24-12-14-42(15-13-24)21-26-19-28(44-34(43)22-41(5)36(2,3)4)20-29(26)25-8-7-9-27(37)18-25/h7-11,16,18,24,26,28-29H,6,12-15,17,19-22H2,1-5H3/t26-,28+,29-/m1/s1.
What are the key properties of [(1R,3S,4S)-3-[[4-[2-[(3,4-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-[(3,4-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-[(3,4-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 18686159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).