tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

C28H35F3N2O3 — CID 58990750

IUPACtert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)C(=O)C(C)(C)c1cc(F)cc(F)c1
InChIInChI=1S/C28H35F3N2O3/c1-17-12-19(29)8-9-22(17)23-16-33(26(35)36-27(2,3)4)11-10-24(23)32(7)25(34)28(5,6)18-13-20(30)15-21(31)14-18/h8-9,12-15,23-24H,10-11,16H2,1-7H3/t23-,24+/m1/s1
InChIKeyPLOYZZLIBKDMNB-RPWUZVMVSA-N
MW504.59 g/mol
LogP5.94
Rot. Bonds4

About tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (PubChem CID 58990750) has the molecular formula C28H35F3N2O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
PubChem CID58990750
Molecular FormulaC28H35F3N2O3
Molecular Weight504.59 g/mol
Exact Mass504.26
IUPAC Nametert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)C(=O)C(C)(C)c1cc(F)cc(F)c1
InChIInChI=1S/C28H35F3N2O3/c1-17-12-19(29)8-9-22(17)23-16-33(26(35)36-27(2,3)4)11-10-24(23)32(7)25(34)28(5,6)18-13-20(30)15-21(31)14-18/h8-9,12-15,23-24H,10-11,16H2,1-7H3/t23-,24+/m1/s1
InChIKeyPLOYZZLIBKDMNB-RPWUZVMVSA-N
XLogP5.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate 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 tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (CID 58990750) is tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is Cc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)C(=O)C(C)(C)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The InChIKey is PLOYZZLIBKDMNB-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H35F3N2O3/c1-17-12-19(29)8-9-22(17)23-16-33(26(35)36-27(2,3)4)11-10-24(23)32(7)25(34)28(5,6)18-13-20(30)15-21(31)14-18/h8-9,12-15,23-24H,10-11,16H2,1-7H3/t23-,24+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58990750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).