benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C34H36F3N3O2S — CID 86693891

IUPACbenzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)[C@@H](NC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1
InChIInChI=1S/C34H36F3N3O2S/c1-34(2,3)31(38-18-24-19-40(20-28(24)37)33(41)42-21-23-12-8-5-9-13-23)30-29(16-22-10-6-4-7-11-22)43-32(39-30)26-17-25(35)14-15-27(26)36/h4-15,17,24,28,31,38H,16,18-21H2,1-3H3/t24-,28+,31+/m1/s1
InChIKeyZANKJWMPIRTMSR-JWZRJXMASA-N
MW607.74 g/mol
LogP7.96
Rot. Bonds9

About benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 86693891) has the molecular formula C34H36F3N3O2S and a molecular weight of 607.74 g/mol. Its IUPAC name is benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID86693891
Molecular FormulaC34H36F3N3O2S
Molecular Weight607.74 g/mol
Exact Mass607.25
IUPAC Namebenzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)[C@@H](NC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1
InChIInChI=1S/C34H36F3N3O2S/c1-34(2,3)31(38-18-24-19-40(20-28(24)37)33(41)42-21-23-12-8-5-9-13-23)30-29(16-22-10-6-4-7-11-22)43-32(39-30)26-17-25(35)14-15-27(26)36/h4-15,17,24,28,31,38H,16,18-21H2,1-3H3/t24-,28+,31+/m1/s1
InChIKeyZANKJWMPIRTMSR-JWZRJXMASA-N
XLogP7.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate with MolForge

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Related Compounds

benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 53236496
benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216853
benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216857
benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216859
benzyl (3aR,6S,6aR)-6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68316856
benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68316917
(3R,4R)-benzyl 3-(((S)-2-acetoxy-N-((R)-1-(5-benzyl-2-(2,5-difluorophenyl)thiazol-4-yl)-2,2-dimethylpropyl)propanamido)methyl)-4-fluoropyrrolidine-1-carboxylate
CID 86693892
(3R,4R)-benzyl 3-(((S)-N-((R)-1-(5-benzyl-2-(2,5-difluorophenyl)thiazol-4-yl)-2,2-dimethylpropyl)tetrahydrofuran-2-carboxamido)methyl)-4-fluoropyrrolidine-1-carboxylate
CID 86693893
3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 89766403
benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-(2-methylpropanoyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 89771882
(3R,4R)-benzyl 3-(((S)-N-((R)-1-(5-benzyl-2-(2,5-difluorophenyl)thiazol-4-yl)-2,2-dimethylpropyl)-2-hydroxypropanamido)methyl)-4-fluoropyrrolidine-1-carboxylate
CID 89771883
benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-(oxolane-2-carbonyl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 89771884

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 86693891) is benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)[C@@H](NC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1.
What is the InChIKey of benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is ZANKJWMPIRTMSR-JWZRJXMASA-N. The full InChI is InChI=1S/C34H36F3N3O2S/c1-34(2,3)31(38-18-24-19-40(20-28(24)37)33(41)42-21-23-12-8-5-9-13-23)30-29(16-22-10-6-4-7-11-22)43-32(39-30)26-17-25(35)14-15-27(26)36/h4-15,17,24,28,31,38H,16,18-21H2,1-3H3/t24-,28+,31+/m1/s1.
What are the key properties of benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 607.74 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 86693891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).