N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide

C15H23F3N6O2 — CID 72695003

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide
SMILESCC(C)(C)/N=C(/NC(=O)CN1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H23F3N6O2/c1-14(2,3)21-13(19-11-8-10(22-23-11)15(16,17)18)20-12(25)9-24-4-6-26-7-5-24/h8H,4-7,9H2,1-3H3,(H3,19,20,21,22,23,25)
InChIKeyILWSKTKWCSMZPS-UHFFFAOYSA-N
MW376.38 g/mol
LogP1.44
Rot. Bonds3

About N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide (PubChem CID 72695003) has the molecular formula C15H23F3N6O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide
PubChem CID72695003
Molecular FormulaC15H23F3N6O2
Molecular Weight376.38 g/mol
Exact Mass376.18
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide
SMILESCC(C)(C)/N=C(/NC(=O)CN1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C15H23F3N6O2/c1-14(2,3)21-13(19-11-8-10(22-23-11)15(16,17)18)20-12(25)9-24-4-6-26-7-5-24/h8H,4-7,9H2,1-3H3,(H3,19,20,21,22,23,25)
InChIKeyILWSKTKWCSMZPS-UHFFFAOYSA-N
XLogP1.44
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 45810934
CID 45810934
CID 53618525
CID 53618525
CID 72694492
CID 72694492
CID 72694591
CID 72694591
CID 72694693
CID 72694693
CID 72694694
CID 72694694
CID 72694999
CID 72694999
CID 145680452
CID 145680452
CID 145680453
CID 145680453
CID 72694294
CID 72694294
CID 72694295
CID 72694295
CID 72695713
CID 72695713

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide (CID 72695003) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide is CC(C)(C)/N=C(/NC(=O)CN1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide?
The InChIKey is ILWSKTKWCSMZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N6O2/c1-14(2,3)21-13(19-11-8-10(22-23-11)15(16,17)18)20-12(25)9-24-4-6-26-7-5-24/h8H,4-7,9H2,1-3H3,(H3,19,20,21,22,23,25).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide has a molecular weight of 376.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 72695003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).