butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate

C18H26F3N3O2 — CID 70126509

IUPACbutyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CCCc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H26F3N3O2/c1-2-3-13-26-17(25)24-11-8-14(9-12-24)5-4-6-16-22-10-7-15(23-16)18(19,20)21/h7,10,14H,2-6,8-9,11-13H2,1H3
InChIKeyWBARKPLVGHIKJD-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.47
Rot. Bonds7

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

butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 70126509) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate
PubChem CID70126509
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Namebutyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CCCc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H26F3N3O2/c1-2-3-13-26-17(25)24-11-8-14(9-12-24)5-4-6-16-22-10-7-15(23-16)18(19,20)21/h7,10,14H,2-6,8-9,11-13H2,1H3
InChIKeyWBARKPLVGHIKJD-UHFFFAOYSA-N
XLogP4.47
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate (CID 70126509) is butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(CCCc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate?
The InChIKey is WBARKPLVGHIKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-2-3-13-26-17(25)24-11-8-14(9-12-24)5-4-6-16-22-10-7-15(23-16)18(19,20)21/h7,10,14H,2-6,8-9,11-13H2,1H3.
What are the key properties of butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate?
butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 70126509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).