2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate

C13H18F3N5O3 — CID 100672780

IUPAC2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCn1cnnc1C1CCN(C(=O)CNC(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C13H18F3N5O3/c1-20-8-18-19-11(20)9-2-4-21(5-3-9)10(22)6-17-12(23)24-7-13(14,15)16/h8-9H,2-7H2,1H3,(H,17,23)
InChIKeyAVPBRMSPOJOMJH-UHFFFAOYSA-N
MW349.31 g/mol
LogP0.81
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate

2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 100672780) has the molecular formula C13H18F3N5O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID100672780
Molecular FormulaC13H18F3N5O3
Molecular Weight349.31 g/mol
Exact Mass349.14
IUPAC Name2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCn1cnnc1C1CCN(C(=O)CNC(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C13H18F3N5O3/c1-20-8-18-19-11(20)9-2-4-21(5-3-9)10(22)6-17-12(23)24-7-13(14,15)16/h8-9H,2-7H2,1H3,(H,17,23)
InChIKeyAVPBRMSPOJOMJH-UHFFFAOYSA-N
XLogP0.81
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

Tert-butyl ((7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamate
CID 119106378
Ethyl ((7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamate
CID 121022031
2,2,2-Trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 65173777
1-[4-(4-Ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
CID 72141826
2-{4-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide
CID 72936226
1-[3-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 78958494
2,2,2-trifluoroethyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 97051372
2,2,2-trifluoroethyl (3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 97051373
tert-butyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 126422338
tert-butyl N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 126422339
ethyl N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 129357999
ethyl N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 129358000

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate (CID 100672780) is 2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate is Cn1cnnc1C1CCN(C(=O)CNC(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is AVPBRMSPOJOMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O3/c1-20-8-18-19-11(20)9-2-4-21(5-3-9)10(22)6-17-12(23)24-7-13(14,15)16/h8-9H,2-7H2,1H3,(H,17,23).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 349.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 100672780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).