2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate

C22H37F3N4O3 — CID 140813898

IUPAC2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate
SMILESCC(NCCOC(=O)NCC(C)(C)C)c1cn[nH]c1C1CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C22H37F3N4O3/c1-15(26-9-10-32-20(30)27-13-21(2,3)4)18-11-28-29-19(18)17-7-5-16(6-8-17)12-31-14-22(23,24)25/h11,15-17,26H,5-10,12-14H2,1-4H3,(H,27,30)(H,28,29)
InChIKeySHKMIVXDAXRFSI-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.69
Rot. Bonds10

About 2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate

2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate (PubChem CID 140813898) has the molecular formula C22H37F3N4O3 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate.

Molecular Properties

Compound Name2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate
PubChem CID140813898
Molecular FormulaC22H37F3N4O3
Molecular Weight462.56 g/mol
Exact Mass462.28
IUPAC Name2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate
SMILESCC(NCCOC(=O)NCC(C)(C)C)c1cn[nH]c1C1CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C22H37F3N4O3/c1-15(26-9-10-32-20(30)27-13-21(2,3)4)18-11-28-29-19(18)17-7-5-16(6-8-17)12-31-14-22(23,24)25/h11,15-17,26H,5-10,12-14H2,1-4H3,(H,27,30)(H,28,29)
InChIKeySHKMIVXDAXRFSI-UHFFFAOYSA-N
XLogP4.69
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate?
The IUPAC name of 2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate (CID 140813898) is 2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate.
What is the SMILES notation for 2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate?
The canonical SMILES for 2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate is CC(NCCOC(=O)NCC(C)(C)C)c1cn[nH]c1C1CCC(COCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate?
The InChIKey is SHKMIVXDAXRFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3N4O3/c1-15(26-9-10-32-20(30)27-13-21(2,3)4)18-11-28-29-19(18)17-7-5-16(6-8-17)12-31-14-22(23,24)25/h11,15-17,26H,5-10,12-14H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of 2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate?
2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate has a molecular weight of 462.56 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]ethylamino]ethyl N-(2,2-dimethylpropyl)carbamate is sourced from PubChem (CID 140813898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).