N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide

C16H21F3N6O — CID 49431568

IUPACN-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C16H21F3N6O/c1-2-3-6-20-14(26)11-5-4-7-24(9-11)13-8-12(16(17,18)19)23-15-21-10-22-25(13)15/h8,10-11H,2-7,9H2,1H3,(H,20,26)
InChIKeyVEWXBMACJOBKLL-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.28
Rot. Bonds5

About N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide

N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide (PubChem CID 49431568) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide
PubChem CID49431568
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC NameN-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C16H21F3N6O/c1-2-3-6-20-14(26)11-5-4-7-24(9-11)13-8-12(16(17,18)19)23-15-21-10-22-25(13)15/h8,10-11H,2-7,9H2,1H3,(H,20,26)
InChIKeyVEWXBMACJOBKLL-UHFFFAOYSA-N
XLogP2.28
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.28
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 N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide?
The IUPAC name of N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide (CID 49431568) is N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide is CCCCNC(=O)C1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1.
What is the InChIKey of N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide?
The InChIKey is VEWXBMACJOBKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-2-3-6-20-14(26)11-5-4-7-24(9-11)13-8-12(16(17,18)19)23-15-21-10-22-25(13)15/h8,10-11H,2-7,9H2,1H3,(H,20,26).
What are the key properties of N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide?
N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide is sourced from PubChem (CID 49431568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).