1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one

C15H22F3N5O — CID 90705288

IUPAC1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one
SMILESNc1nc(C(F)(F)F)ncc1CCCCC(=O)N1CCC(N)CC1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)14-21-9-10(13(20)22-14)3-1-2-4-12(24)23-7-5-11(19)6-8-23/h9,11H,1-8,19H2,(H2,20,21,22)
InChIKeyMBVKZQCMTQGBQA-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.74
Rot. Bonds5

About 1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one

1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one (PubChem CID 90705288) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one
PubChem CID90705288
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one
SMILESNc1nc(C(F)(F)F)ncc1CCCCC(=O)N1CCC(N)CC1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)14-21-9-10(13(20)22-14)3-1-2-4-12(24)23-7-5-11(19)6-8-23/h9,11H,1-8,19H2,(H2,20,21,22)
InChIKeyMBVKZQCMTQGBQA-UHFFFAOYSA-N
XLogP1.74
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one (CID 90705288) is 1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one is Nc1nc(C(F)(F)F)ncc1CCCCC(=O)N1CCC(N)CC1.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one?
The InChIKey is MBVKZQCMTQGBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O/c16-15(17,18)14-21-9-10(13(20)22-14)3-1-2-4-12(24)23-7-5-11(19)6-8-23/h9,11H,1-8,19H2,(H2,20,21,22).
What are the key properties of 1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one?
1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one has a molecular weight of 345.37 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-5-[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]pentan-1-one is sourced from PubChem (CID 90705288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).