tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C19H23F3N6O3S — CID 171468908

IUPACtert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3nc(C(N)=O)cs3)n2)CC1
InChIInChI=1S/C19H23F3N6O3S/c1-18(2,3)31-17(30)28-6-4-10(5-7-28)25-16-24-8-11(19(20,21)22)13(27-16)15-26-12(9-32-15)14(23)29/h8-10H,4-7H2,1-3H3,(H2,23,29)(H,24,25,27)
InChIKeyDLIYMKYKGUFNDY-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 171468908) has the molecular formula C19H23F3N6O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID171468908
Molecular FormulaC19H23F3N6O3S
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC Nametert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3nc(C(N)=O)cs3)n2)CC1
InChIInChI=1S/C19H23F3N6O3S/c1-18(2,3)31-17(30)28-6-4-10(5-7-28)25-16-24-8-11(19(20,21)22)13(27-16)15-26-12(9-32-15)14(23)29/h8-10H,4-7H2,1-3H3,(H2,23,29)(H,24,25,27)
InChIKeyDLIYMKYKGUFNDY-UHFFFAOYSA-N
XLogP3.53
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 171468908) is tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3nc(C(N)=O)cs3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is DLIYMKYKGUFNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O3S/c1-18(2,3)31-17(30)28-6-4-10(5-7-28)25-16-24-8-11(19(20,21)22)13(27-16)15-26-12(9-32-15)14(23)29/h8-10H,4-7H2,1-3H3,(H2,23,29)(H,24,25,27).
What are the key properties of tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 472.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-carbamoyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171468908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).