2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid

C22H37F3N4O3 — CID 131985925

IUPAC2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid
SMILESCN(CCN(CC(C)(C)C)C(=O)O)Cc1cn[nH]c1C1CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C22H37F3N4O3/c1-21(2,3)14-29(20(30)31)10-9-28(4)12-18-11-26-27-19(18)17-7-5-16(6-8-17)13-32-15-22(23,24)25/h11,16-17H,5-10,12-15H2,1-4H3,(H,26,27)(H,30,31)
InChIKeyCMPUXGKBYQUGIG-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.72
Rot. Bonds10

About 2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid

2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid (PubChem CID 131985925) has the molecular formula C22H37F3N4O3 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid
PubChem CID131985925
Molecular FormulaC22H37F3N4O3
Molecular Weight462.56 g/mol
Exact Mass462.28
IUPAC Name2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid
SMILESCN(CCN(CC(C)(C)C)C(=O)O)Cc1cn[nH]c1C1CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C22H37F3N4O3/c1-21(2,3)14-29(20(30)31)10-9-28(4)12-18-11-26-27-19(18)17-7-5-16(6-8-17)13-32-15-22(23,24)25/h11,16-17H,5-10,12-15H2,1-4H3,(H,26,27)(H,30,31)
InChIKeyCMPUXGKBYQUGIG-UHFFFAOYSA-N
XLogP4.72
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid (CID 131985925) is 2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid is CN(CCN(CC(C)(C)C)C(=O)O)Cc1cn[nH]c1C1CCC(COCC(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid?
The InChIKey is CMPUXGKBYQUGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3N4O3/c1-21(2,3)14-29(20(30)31)10-9-28(4)12-18-11-26-27-19(18)17-7-5-16(6-8-17)13-32-15-22(23,24)25/h11,16-17H,5-10,12-15H2,1-4H3,(H,26,27)(H,30,31).
What are the key properties of 2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid?
2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid has a molecular weight of 462.56 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 131985925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).