[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate

C21H23F3N4O4 — CID 68520801

IUPAC[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccccc1C(F)(F)F)OC1CC(c2cc(NC(=O)C3CCCO3)n[nH]2)C1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)15-5-2-1-4-12(15)11-25-20(30)32-14-8-13(9-14)16-10-18(28-27-16)26-19(29)17-6-3-7-31-17/h1-2,4-5,10,13-14,17H,3,6-9,11H2,(H,25,30)(H2,26,27,28,29)
InChIKeyWJLKNJOOUNAWIG-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.72
Rot. Bonds6

About [3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate

[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 68520801) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is [3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID68520801
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccccc1C(F)(F)F)OC1CC(c2cc(NC(=O)C3CCCO3)n[nH]2)C1
InChIInChI=1S/C21H23F3N4O4/c22-21(23,24)15-5-2-1-4-12(15)11-25-20(30)32-14-8-13(9-14)16-10-18(28-27-16)26-19(29)17-6-3-7-31-17/h1-2,4-5,10,13-14,17H,3,6-9,11H2,(H,25,30)(H2,26,27,28,29)
InChIKeyWJLKNJOOUNAWIG-UHFFFAOYSA-N
XLogP3.72
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of [3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate (CID 68520801) is [3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for [3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate is O=C(NCc1ccccc1C(F)(F)F)OC1CC(c2cc(NC(=O)C3CCCO3)n[nH]2)C1.
What is the InChIKey of [3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is WJLKNJOOUNAWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c22-21(23,24)15-5-2-1-4-12(15)11-25-20(30)32-14-8-13(9-14)16-10-18(28-27-16)26-19(29)17-6-3-7-31-17/h1-2,4-5,10,13-14,17H,3,6-9,11H2,(H,25,30)(H2,26,27,28,29).
What are the key properties of [3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate?
[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 452.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 68520801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).