N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide

C43H41F14N11O4 — CID 158382904

IUPACN,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide
SMILESCCN(CC)CC.COC(F)(F)C(C(F)(F)F)C(F)(F)F.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc(F)c1C(F)(F)F.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2ccccc2F)n1
InChIInChI=1S/C18H10F5N5O2.C14H12FN5O.C6H15N.C5H4F8O/c19-10-4-2-1-3-9(10)8-28-13(11-5-6-30-27-11)7-12(26-28)16-24-15(20)14(17(29)25-16)18(21,22)23;15-10-4-2-1-3-9(10)8-20-13(11-5-6-21-19-11)7-12(18-20)14(16)17;1-4-7(5-2)6-3;1-14-5(12,13)2(3(6,7)8)4(9,10)11/h1-7H,8H2,(H,24,25,29);1-7H,8H2,(H3,16,17);4-6H2,1-3H3;2H,1H3
InChIKeyGWAAOXFHXWTUJT-UHFFFAOYSA-N
MW1041.85 g/mol
LogP9.96
Rot. Bonds13

About N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide

N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide (PubChem CID 158382904) has the molecular formula C43H41F14N11O4 and a molecular weight of 1041.85 g/mol. Its IUPAC name is N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide.

Molecular Properties

Compound NameN,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide
PubChem CID158382904
Molecular FormulaC43H41F14N11O4
Molecular Weight1041.85 g/mol
Exact Mass1041.31
IUPAC NameN,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide
SMILESCCN(CC)CC.COC(F)(F)C(C(F)(F)F)C(F)(F)F.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc(F)c1C(F)(F)F.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2ccccc2F)n1
InChIInChI=1S/C18H10F5N5O2.C14H12FN5O.C6H15N.C5H4F8O/c19-10-4-2-1-3-9(10)8-28-13(11-5-6-30-27-11)7-12(26-28)16-24-15(20)14(17(29)25-16)18(21,22)23;15-10-4-2-1-3-9(10)8-20-13(11-5-6-21-19-11)7-12(18-20)14(16)17;1-4-7(5-2)6-3;1-14-5(12,13)2(3(6,7)8)4(9,10)11/h1-7H,8H2,(H,24,25,29);1-7H,8H2,(H3,16,17);4-6H2,1-3H3;2H,1H3
InChIKeyGWAAOXFHXWTUJT-UHFFFAOYSA-N
XLogP9.96
TPSA195.79 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.85
LogP ≤ 59.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide?
The IUPAC name of N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide (CID 158382904) is N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide.
What is the SMILES notation for N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide?
The canonical SMILES for N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide is CCN(CC)CC.COC(F)(F)C(C(F)(F)F)C(F)(F)F.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc(F)c1C(F)(F)F.[H]/N=C(\N)c1cc(-c2ccon2)n(Cc2ccccc2F)n1.
What is the InChIKey of N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide?
The InChIKey is GWAAOXFHXWTUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F5N5O2.C14H12FN5O.C6H15N.C5H4F8O/c19-10-4-2-1-3-9(10)8-28-13(11-5-6-30-27-11)7-12(26-28)16-24-15(20)14(17(29)25-16)18(21,22)23;15-10-4-2-1-3-9(10)8-20-13(11-5-6-21-19-11)7-12(18-20)14(16)17;1-4-7(5-2)6-3;1-14-5(12,13)2(3(6,7)8)4(9,10)11/h1-7H,8H2,(H,24,25,29);1-7H,8H2,(H3,16,17);4-6H2,1-3H3;2H,1H3.
What are the key properties of N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide?
N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide has a molecular weight of 1041.85 g/mol, XLogP of 9.96, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide is sourced from PubChem (CID 158382904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).