2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C41H35F18N9O7 — CID 159520780

IUPAC2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESCn1nc(C(F)(F)F)cc1C1(C(F)(F)F)CC(c2ccc(C(=O)CCC(=O)NCC(F)(F)F)cc2)=NO1.Cn1nc(C(F)(F)F)cc1C1(C(F)(F)F)CC(c2ccc(C(=O)O)cc2)=NO1.NCC(=O)NCC(F)(F)F
InChIInChI=1S/C21H17F9N4O3.C16H11F6N3O3.C4H7F3N2O/c1-34-16(8-15(32-34)20(25,26)27)18(21(28,29)30)9-13(33-37-18)11-2-4-12(5-3-11)14(35)6-7-17(36)31-10-19(22,23)24;1-25-12(6-11(23-25)15(17,18)19)14(16(20,21)22)7-10(24-28-14)8-2-4-9(5-3-8)13(26)27;5-4(6,7)2-9-3(10)1-8/h2-5,8H,6-7,9-10H2,1H3,(H,31,36);2-6H,7H2,1H3,(H,26,27);1-2,8H2,(H,9,10)
InChIKeyMBTPPUVYBBTXJM-UHFFFAOYSA-N
MW1107.75 g/mol
LogP8.01
Rot. Bonds12

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 159520780) has the molecular formula C41H35F18N9O7 and a molecular weight of 1107.75 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID159520780
Molecular FormulaC41H35F18N9O7
Molecular Weight1107.75 g/mol
Exact Mass1107.24
IUPAC Name2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESCn1nc(C(F)(F)F)cc1C1(C(F)(F)F)CC(c2ccc(C(=O)CCC(=O)NCC(F)(F)F)cc2)=NO1.Cn1nc(C(F)(F)F)cc1C1(C(F)(F)F)CC(c2ccc(C(=O)O)cc2)=NO1.NCC(=O)NCC(F)(F)F
InChIInChI=1S/C21H17F9N4O3.C16H11F6N3O3.C4H7F3N2O/c1-34-16(8-15(32-34)20(25,26)27)18(21(28,29)30)9-13(33-37-18)11-2-4-12(5-3-11)14(35)6-7-17(36)31-10-19(22,23)24;1-25-12(6-11(23-25)15(17,18)19)14(16(20,21)22)7-10(24-28-14)8-2-4-9(5-3-8)13(26)27;5-4(6,7)2-9-3(10)1-8/h2-5,8H,6-7,9-10H2,1H3,(H,31,36);2-6H,7H2,1H3,(H,26,27);1-2,8H2,(H,9,10)
InChIKeyMBTPPUVYBBTXJM-UHFFFAOYSA-N
XLogP8.01
TPSA217.41 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.75
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 159520780) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is Cn1nc(C(F)(F)F)cc1C1(C(F)(F)F)CC(c2ccc(C(=O)CCC(=O)NCC(F)(F)F)cc2)=NO1.Cn1nc(C(F)(F)F)cc1C1(C(F)(F)F)CC(c2ccc(C(=O)O)cc2)=NO1.NCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is MBTPPUVYBBTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F9N4O3.C16H11F6N3O3.C4H7F3N2O/c1-34-16(8-15(32-34)20(25,26)27)18(21(28,29)30)9-13(33-37-18)11-2-4-12(5-3-11)14(35)6-7-17(36)31-10-19(22,23)24;1-25-12(6-11(23-25)15(17,18)19)14(16(20,21)22)7-10(24-28-14)8-2-4-9(5-3-8)13(26)27;5-4(6,7)2-9-3(10)1-8/h2-5,8H,6-7,9-10H2,1H3,(H,31,36);2-6H,7H2,1H3,(H,26,27);1-2,8H2,(H,9,10).
What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 1107.75 g/mol, XLogP of 8.01, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 159520780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).