N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide

C13H20F3N5O — CID 72892623

IUPACN,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCc1nc(C2CCN(C(=O)N(C)C)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H20F3N5O/c1-9-17-11(21(18-9)8-13(14,15)16)10-4-6-20(7-5-10)12(22)19(2)3/h10H,4-8H2,1-3H3
InChIKeyITDBYIFNXDPYDD-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.01
Rot. Bonds2

About N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide

N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide (PubChem CID 72892623) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
PubChem CID72892623
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC NameN,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCc1nc(C2CCN(C(=O)N(C)C)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H20F3N5O/c1-9-17-11(21(18-9)8-13(14,15)16)10-4-6-20(7-5-10)12(22)19(2)3/h10H,4-8H2,1-3H3
InChIKeyITDBYIFNXDPYDD-UHFFFAOYSA-N
XLogP2.01
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 45236235
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
N,N-Diethyl-3-{[4-(propan-2-YL)-4H-1,2,4-triazol-3-YL]methyl}piperidine-1-carboxamide
CID 91911869
N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-fluoropiperidine-1-carboxamide
CID 46987979
4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(3,3,3-trifluoro-2-methylpropyl)piperidine
CID 77085462
(3R)-1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 129622704
(5S)-1-cyclopentyl-5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 129625577
4-[1-(Difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine
CID 176691851
4-[2-(Difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine
CID 176691926
4-[4-(Difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine
CID 176691959
Ethane;1-propan-2-yl-4-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 176692230
4-[5-(Difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine
CID 176692310

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide (CID 72892623) is N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide is Cc1nc(C2CCN(C(=O)N(C)C)CC2)n(CC(F)(F)F)n1.
What is the InChIKey of N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The InChIKey is ITDBYIFNXDPYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O/c1-9-17-11(21(18-9)8-13(14,15)16)10-4-6-20(7-5-10)12(22)19(2)3/h10H,4-8H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide has a molecular weight of 319.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 72892623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).