1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone

C12H18F3N5O — CID 78958494

IUPAC1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCn1cnnc1C1CCCN(C(=O)CNCC(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-19-8-17-18-11(19)9-3-2-4-20(6-9)10(21)5-16-7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyPRBBPCXIYVMGAX-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.67
Rot. Bonds4

About 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone

1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 78958494) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

Compound Name1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID78958494
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCn1cnnc1C1CCCN(C(=O)CNCC(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-19-8-17-18-11(19)9-3-2-4-20(6-9)10(21)5-16-7-12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyPRBBPCXIYVMGAX-UHFFFAOYSA-N
XLogP0.67
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpiperidine-1-carboxamide
CID 47252889
1-[3-(4-Methylpiperidin-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71893532
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
N~2~-(aminocarbonyl)-N~1~-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]glycinamide
CID 91792809
(2S)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-3-methyl-2-piperidin-1-ylbutanamide
CID 97564074
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-2-piperidin-1-ylacetamide
CID 164637518
(3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 164641363
6-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 132182489
3,3,3-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 45819245
1-[2-Oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile
CID 47288421
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 51084737
2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 53531014

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone?
The IUPAC name of 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone (CID 78958494) is 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone.
What is the SMILES notation for 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone?
The canonical SMILES for 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone is Cn1cnnc1C1CCCN(C(=O)CNCC(F)(F)F)C1.
What is the InChIKey of 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone?
The InChIKey is PRBBPCXIYVMGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-19-8-17-18-11(19)9-3-2-4-20(6-9)10(21)5-16-7-12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone?
1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 305.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 78958494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).