tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

C21H26F3N3O2S — CID 56669187

IUPACtert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1
InChIInChI=1S/C21H26F3N3O2S/c1-20(2,3)29-19(28)27-10-8-16(9-11-27)26-18(17-12-25-13-30-17)14-4-6-15(7-5-14)21(22,23)24/h4-7,12-13,16,18,26H,8-11H2,1-3H3
InChIKeySGFRJDBYVKRQRD-UHFFFAOYSA-N
MW441.52 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 56669187) has the molecular formula C21H26F3N3O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID56669187
Molecular FormulaC21H26F3N3O2S
Molecular Weight441.52 g/mol
Exact Mass441.17
IUPAC Nametert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1
InChIInChI=1S/C21H26F3N3O2S/c1-20(2,3)29-19(28)27-10-8-16(9-11-27)26-18(17-12-25-13-30-17)14-4-6-15(7-5-14)21(22,23)24/h4-7,12-13,16,18,26H,8-11H2,1-3H3
InChIKeySGFRJDBYVKRQRD-UHFFFAOYSA-N
XLogP5.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (CID 56669187) is tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1.
What is the InChIKey of tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is SGFRJDBYVKRQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2S/c1-20(2,3)29-19(28)27-10-8-16(9-11-27)26-18(17-12-25-13-30-17)14-4-6-15(7-5-14)21(22,23)24/h4-7,12-13,16,18,26H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 56669187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).