tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate

C20H28F3N5O3 — CID 91817822

IUPACtert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)C1
InChIInChI=1S/C20H28F3N5O3/c1-19(2,3)31-18(30)28-6-4-5-14(12-28)17(29)27-9-7-26(8-10-27)16-11-15(20(21,22)23)24-13-25-16/h11,13-14H,4-10,12H2,1-3H3
InChIKeyQIRWJKHZHGDCRB-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 91817822) has the molecular formula C20H28F3N5O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID91817822
Molecular FormulaC20H28F3N5O3
Molecular Weight443.47 g/mol
Exact Mass443.21
IUPAC Nametert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)C1
InChIInChI=1S/C20H28F3N5O3/c1-19(2,3)31-18(30)28-6-4-5-14(12-28)17(29)27-9-7-26(8-10-27)16-11-15(20(21,22)23)24-13-25-16/h11,13-14H,4-10,12H2,1-3H3
InChIKeyQIRWJKHZHGDCRB-UHFFFAOYSA-N
XLogP2.79
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 91817822) is tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is QIRWJKHZHGDCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O3/c1-19(2,3)31-18(30)28-6-4-5-14(12-28)17(29)27-9-7-26(8-10-27)16-11-15(20(21,22)23)24-13-25-16/h11,13-14H,4-10,12H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 91817822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).