tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate

C22H37F3N4O3 — CID 118971643

IUPACtert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn[nH]c1C1CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C22H37F3N4O3/c1-21(2,3)32-20(30)29(5)11-10-28(4)13-18-12-26-27-19(18)17-8-6-16(7-9-17)14-31-15-22(23,24)25/h12,16-17H,6-11,13-15H2,1-5H3,(H,26,27)
InChIKeyQOWWUORIIABEGD-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.56
Rot. Bonds9

About tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate (PubChem CID 118971643) has the molecular formula C22H37F3N4O3 and a molecular weight of 462.56 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate
PubChem CID118971643
Molecular FormulaC22H37F3N4O3
Molecular Weight462.56 g/mol
Exact Mass462.28
IUPAC Nametert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn[nH]c1C1CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C22H37F3N4O3/c1-21(2,3)32-20(30)29(5)11-10-28(4)13-18-12-26-27-19(18)17-8-6-16(7-9-17)14-31-15-22(23,24)25/h12,16-17H,6-11,13-15H2,1-5H3,(H,26,27)
InChIKeyQOWWUORIIABEGD-UHFFFAOYSA-N
XLogP4.56
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate (CID 118971643) is tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn[nH]c1C1CCC(COCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The InChIKey is QOWWUORIIABEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3N4O3/c1-21(2,3)32-20(30)29(5)11-10-28(4)13-18-12-26-27-19(18)17-8-6-16(7-9-17)14-31-15-22(23,24)25/h12,16-17H,6-11,13-15H2,1-5H3,(H,26,27).
What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate has a molecular weight of 462.56 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 118971643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).