(4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone

C15H22F3N5O — CID 59625434

IUPAC(4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESCCCCNc1nc(C(F)(F)F)ncc1C(=O)N1CCC(N)CC1
InChIInChI=1S/C15H22F3N5O/c1-2-3-6-20-12-11(9-21-14(22-12)15(16,17)18)13(24)23-7-4-10(19)5-8-23/h9-10H,2-8,19H2,1H3,(H,20,21,22)
InChIKeyNJGDNDXZYDNBKE-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.27
Rot. Bonds5

About (4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone

(4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 59625434) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID59625434
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name(4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESCCCCNc1nc(C(F)(F)F)ncc1C(=O)N1CCC(N)CC1
InChIInChI=1S/C15H22F3N5O/c1-2-3-6-20-12-11(9-21-14(22-12)15(16,17)18)13(24)23-7-4-10(19)5-8-23/h9-10H,2-8,19H2,1H3,(H,20,21,22)
InChIKeyNJGDNDXZYDNBKE-UHFFFAOYSA-N
XLogP2.27
TPSA84.14 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 ≤ 52.27
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 (4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 59625434) is (4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone is CCCCNc1nc(C(F)(F)F)ncc1C(=O)N1CCC(N)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is NJGDNDXZYDNBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O/c1-2-3-6-20-12-11(9-21-14(22-12)15(16,17)18)13(24)23-7-4-10(19)5-8-23/h9-10H,2-8,19H2,1H3,(H,20,21,22).
What are the key properties of (4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone?
(4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 345.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 59625434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).