tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C18H27F3N4O2 — CID 146631443

IUPACtert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncncc2CCCC(F)(F)F)CC1
InChIInChI=1S/C18H27F3N4O2/c1-17(2,3)27-16(26)25-9-6-14(7-10-25)24-15-13(11-22-12-23-15)5-4-8-18(19,20)21/h11-12,14H,4-10H2,1-3H3,(H,22,23,24)
InChIKeyLDPWGDUZJIMCNQ-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 146631443) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID146631443
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Nametert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncncc2CCCC(F)(F)F)CC1
InChIInChI=1S/C18H27F3N4O2/c1-17(2,3)27-16(26)25-9-6-14(7-10-25)24-15-13(11-22-12-23-15)5-4-8-18(19,20)21/h11-12,14H,4-10H2,1-3H3,(H,22,23,24)
InChIKeyLDPWGDUZJIMCNQ-UHFFFAOYSA-N
XLogP4.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 146631443) is tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncncc2CCCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is LDPWGDUZJIMCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c1-17(2,3)27-16(26)25-9-6-14(7-10-25)24-15-13(11-22-12-23-15)5-4-8-18(19,20)21/h11-12,14H,4-10H2,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(4,4,4-trifluorobutyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146631443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).