tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate

C18H28F4N4O2Sn — CID 171468905

IUPACtert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(C(F)(F)F)c([Sn](C)(C)C)n2)[C@H](F)C1
InChIInChI=1S/C15H19F4N4O2.3CH3.Sn/c1-14(2,3)25-13(24)23-5-4-11(10(16)8-23)22-12-20-6-9(7-21-12)15(17,18)19;;;;/h6,10-11H,4-5,8H2,1-3H3,(H,20,21,22);3*1H3;/t10-,11+;;;;/m1..../s1
InChIKeyZUQFXQURBOKRDC-XTJLUVPXSA-N
MW527.15 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 171468905) has the molecular formula C18H28F4N4O2Sn and a molecular weight of 527.15 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID171468905
Molecular FormulaC18H28F4N4O2Sn
Molecular Weight527.15 g/mol
Exact Mass528.12
IUPAC Nametert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(C(F)(F)F)c([Sn](C)(C)C)n2)[C@H](F)C1
InChIInChI=1S/C15H19F4N4O2.3CH3.Sn/c1-14(2,3)25-13(24)23-5-4-11(10(16)8-23)22-12-20-6-9(7-21-12)15(17,18)19;;;;/h6,10-11H,4-5,8H2,1-3H3,(H,20,21,22);3*1H3;/t10-,11+;;;;/m1..../s1
InChIKeyZUQFXQURBOKRDC-XTJLUVPXSA-N
XLogP3.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.15
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468944
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
tert-butyl 4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 168889172
tert-butyl 4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoropiperidine-1-carboxylate;ethane
CID 155572371
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 133496079
tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168888758
tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155757107
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
CID 178042227
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175113338
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 171468905) is tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(C(F)(F)F)c([Sn](C)(C)C)n2)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZUQFXQURBOKRDC-XTJLUVPXSA-N. The full InChI is InChI=1S/C15H19F4N4O2.3CH3.Sn/c1-14(2,3)25-13(24)23-5-4-11(10(16)8-23)22-12-20-6-9(7-21-12)15(17,18)19;;;;/h6,10-11H,4-5,8H2,1-3H3,(H,20,21,22);3*1H3;/t10-,11+;;;;/m1..../s1.
What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 527.15 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171468905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).