tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate

C20H28F3N5O3 — CID 2796310

IUPACtert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C20H28F3N5O3/c1-19(2,3)31-18(30)28-12-10-26(11-13-28)16(29)14-5-8-27(9-6-14)17-24-7-4-15(25-17)20(21,22)23/h4,7,14H,5-6,8-13H2,1-3H3
InChIKeyMASBFNOFPNIKIP-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 2796310) has the molecular formula C20H28F3N5O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID2796310
Molecular FormulaC20H28F3N5O3
Molecular Weight443.47 g/mol
Exact Mass443.21
IUPAC Nametert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C20H28F3N5O3/c1-19(2,3)31-18(30)28-12-10-26(11-13-28)16(29)14-5-8-27(9-6-14)17-24-7-4-15(25-17)20(21,22)23/h4,7,14H,5-6,8-13H2,1-3H3
InChIKeyMASBFNOFPNIKIP-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 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate (CID 2796310) is tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is MASBFNOFPNIKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O3/c1-19(2,3)31-18(30)28-12-10-26(11-13-28)16(29)14-5-8-27(9-6-14)17-24-7-4-15(25-17)20(21,22)23/h4,7,14H,5-6,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-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 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2796310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).