tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

C24H31F3N4O6 — CID 175463441

IUPACtert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(C(=O)NC2CC[C@@H](c3nnc(OCCOC(F)(F)F)o3)N(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C24H31F3N4O6/c1-14-6-7-16(12-15(14)2)19(32)28-17-8-9-18(31(13-17)22(33)37-23(3,4)5)20-29-30-21(36-20)34-10-11-35-24(25,26)27/h6-7,12,17-18H,8-11,13H2,1-5H3,(H,28,32)/t17?,18-/m0/s1
InChIKeyVUGHBEZGJUJMHI-ZVAWYAOSSA-N
MW528.53 g/mol
LogP4.47
Rot. Bonds7

About tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 175463441) has the molecular formula C24H31F3N4O6 and a molecular weight of 528.53 g/mol. Its IUPAC name is tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
PubChem CID175463441
Molecular FormulaC24H31F3N4O6
Molecular Weight528.53 g/mol
Exact Mass528.22
IUPAC Nametert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(C(=O)NC2CC[C@@H](c3nnc(OCCOC(F)(F)F)o3)N(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C24H31F3N4O6/c1-14-6-7-16(12-15(14)2)19(32)28-17-8-9-18(31(13-17)22(33)37-23(3,4)5)20-29-30-21(36-20)34-10-11-35-24(25,26)27/h6-7,12,17-18H,8-11,13H2,1-5H3,(H,28,32)/t17?,18-/m0/s1
InChIKeyVUGHBEZGJUJMHI-ZVAWYAOSSA-N
XLogP4.47
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5R)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 169101505
tert-butyl (2R,5S)-5-[(5-chloropyrazolo[1,5-a]pyridine-2-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 169101506
tert-butyl (2R,5S)-5-[(7-chloro-2H-chromene-3-carbonyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 169101518
7-chloro-N-[(3S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
CID 175733211
7-chloro-N-[(3S,6R)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]indolizine-2-carboxamide
CID 169101498
tert-butyl (2S,5R)-5-[(3,4-dichlorobenzoyl)amino]-2-(ethoxymethyl)piperidine-1-carboxylate
CID 163263683
N-cyclobutyl-3,4-dimethylbenzamide;ethane
CID 142916267
CID 155714396
CID 155714396
tert-butyl (3S)-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 168974665
5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70954305
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 175463441) is tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is Cc1ccc(C(=O)NC2CC[C@@H](c3nnc(OCCOC(F)(F)F)o3)N(C(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is VUGHBEZGJUJMHI-ZVAWYAOSSA-N. The full InChI is InChI=1S/C24H31F3N4O6/c1-14-6-7-16(12-15(14)2)19(32)28-17-8-9-18(31(13-17)22(33)37-23(3,4)5)20-29-30-21(36-20)34-10-11-35-24(25,26)27/h6-7,12,17-18H,8-11,13H2,1-5H3,(H,28,32)/t17?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 528.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-[(3,4-dimethylbenzoyl)amino]-2-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175463441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).