2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

C12H18F3N5O — CID 79793679

IUPAC2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCn1cnnc1C1CCCN(C(=O)C(C)(N)C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-11(16,12(13,14)15)10(21)20-5-3-4-8(6-20)9-18-17-7-19(9)2/h7-8H,3-6,16H2,1-2H3
InChIKeySCWGNUIADXYOQR-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.80
Rot. Bonds2

About 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 79793679) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID79793679
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCn1cnnc1C1CCCN(C(=O)C(C)(N)C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-11(16,12(13,14)15)10(21)20-5-3-4-8(6-20)9-18-17-7-19(9)2/h7-8H,3-6,16H2,1-2H3
InChIKeySCWGNUIADXYOQR-UHFFFAOYSA-N
XLogP0.80
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (CID 79793679) is 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is Cn1cnnc1C1CCCN(C(=O)C(C)(N)C(F)(F)F)C1.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is SCWGNUIADXYOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-11(16,12(13,14)15)10(21)20-5-3-4-8(6-20)9-18-17-7-19(9)2/h7-8H,3-6,16H2,1-2H3.
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 305.30 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 79793679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).