2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate

C16H22F6N4O3 — CID 143547545

IUPAC2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate
SMILESCC(C)C(C)C(CNC(=O)c1cn(C)nc1C(F)(F)F)NC(=O)OCC(F)(F)F
InChIInChI=1S/C16H22F6N4O3/c1-8(2)9(3)11(24-14(28)29-7-15(17,18)19)5-23-13(27)10-6-26(4)25-12(10)16(20,21)22/h6,8-9,11H,5,7H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyMDPIITRTWZAAFX-UHFFFAOYSA-N
MW432.37 g/mol
LogP3.12
Rot. Bonds7

About 2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate

2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate (PubChem CID 143547545) has the molecular formula C16H22F6N4O3 and a molecular weight of 432.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate
PubChem CID143547545
Molecular FormulaC16H22F6N4O3
Molecular Weight432.37 g/mol
Exact Mass432.16
IUPAC Name2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate
SMILESCC(C)C(C)C(CNC(=O)c1cn(C)nc1C(F)(F)F)NC(=O)OCC(F)(F)F
InChIInChI=1S/C16H22F6N4O3/c1-8(2)9(3)11(24-14(28)29-7-15(17,18)19)5-23-13(27)10-6-26(4)25-12(10)16(20,21)22/h6,8-9,11H,5,7H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyMDPIITRTWZAAFX-UHFFFAOYSA-N
XLogP3.12
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[methyl(propan-2-yl)amino]propyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 53560643
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 53508443
N-(4-cyclohexylbutan-2-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 16042178
N-[(1S)-1-(Aminomethyl)-2-(methylamino)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 57434724
O-tert-Butyl N-[(2S)-3-(methylamino)-2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}amino)-3-oxopropyl]carbamate
CID 57519477
Methyl (2S)-3-[(tert-butoxycarbonyl)amino]-2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}amino)propionate
CID 57519478
O-Methyl N-[(2S)-3-(methylamino)-2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}amino)-3-oxopropyl]carbamate
CID 57519479
1-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 57792013
3-(difluoromethyl)-1-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]pyrazole-4-carboxamide
CID 57792014
2,2,2-trifluoroethyl N-[(2S)-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propan-2-yl]carbamate
CID 57957868
2,2,2-trifluoroethyl (2S)-2-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 57957884
2,2,2-trifluoroethyl N-[(2S)-4-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate
CID 57957890

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate (CID 143547545) is 2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate is CC(C)C(C)C(CNC(=O)c1cn(C)nc1C(F)(F)F)NC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate?
The InChIKey is MDPIITRTWZAAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6N4O3/c1-8(2)9(3)11(24-14(28)29-7-15(17,18)19)5-23-13(27)10-6-26(4)25-12(10)16(20,21)22/h6,8-9,11H,5,7H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate?
2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate has a molecular weight of 432.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3,4-dimethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 143547545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).