tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate

C17H26F3N5O2 — CID 60507645

IUPACtert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H26F3N5O2/c1-16(2,3)27-15(26)25-11-9-24(10-12-25)8-4-6-21-14-22-7-5-13(23-14)17(18,19)20/h5,7H,4,6,8-12H2,1-3H3,(H,21,22,23)
InChIKeyQZCGQUQMQBTMKE-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate (PubChem CID 60507645) has the molecular formula C17H26F3N5O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate
PubChem CID60507645
Molecular FormulaC17H26F3N5O2
Molecular Weight389.42 g/mol
Exact Mass389.20
IUPAC Nametert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H26F3N5O2/c1-16(2,3)27-15(26)25-11-9-24(10-12-25)8-4-6-21-14-22-7-5-13(23-14)17(18,19)20/h5,7H,4,6,8-12H2,1-3H3,(H,21,22,23)
InChIKeyQZCGQUQMQBTMKE-UHFFFAOYSA-N
XLogP2.85
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate (CID 60507645) is tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is QZCGQUQMQBTMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O2/c1-16(2,3)27-15(26)25-11-9-24(10-12-25)8-4-6-21-14-22-7-5-13(23-14)17(18,19)20/h5,7H,4,6,8-12H2,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 60507645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).