tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate

C18H29F3N4O2Sn — CID 171468944

IUPACtert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(C(F)(F)F)c([Sn](C)(C)C)n2)CC1
InChIInChI=1S/C15H20F3N4O2.3CH3.Sn/c1-14(2,3)24-13(23)22-6-4-11(5-7-22)21-12-19-8-10(9-20-12)15(16,17)18;;;;/h8,11H,4-7H2,1-3H3,(H,19,20,21);3*1H3;
InChIKeyXMHXTYBESNKTAD-UHFFFAOYSA-N
MW509.16 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 171468944) has the molecular formula C18H29F3N4O2Sn and a molecular weight of 509.16 g/mol. Its IUPAC name is tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID171468944
Molecular FormulaC18H29F3N4O2Sn
Molecular Weight509.16 g/mol
Exact Mass510.13
IUPAC Nametert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(C(F)(F)F)c([Sn](C)(C)C)n2)CC1
InChIInChI=1S/C15H20F3N4O2.3CH3.Sn/c1-14(2,3)24-13(23)22-6-4-11(5-7-22)21-12-19-8-10(9-20-12)15(16,17)18;;;;/h8,11H,4-7H2,1-3H3,(H,19,20,21);3*1H3;
InChIKeyXMHXTYBESNKTAD-UHFFFAOYSA-N
XLogP3.85
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.16
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468905
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
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969
tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 155688640
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 178004624
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175113338
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride
CID 158175517
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 171468944) is tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc(C(F)(F)F)c([Sn](C)(C)C)n2)CC1.
What is the InChIKey of tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is XMHXTYBESNKTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N4O2.3CH3.Sn/c1-14(2,3)24-13(23)22-6-4-11(5-7-22)21-12-19-8-10(9-20-12)15(16,17)18;;;;/h8,11H,4-7H2,1-3H3,(H,19,20,21);3*1H3;.
What are the key properties of tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 509.16 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171468944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).