N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid

C33H26F6N4O3S — CID 44525158

IUPACN-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1-c1cccc(CNCc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H25F3N4OS.C2HF3O2/c1-18-29(19(2)39-38-18)23-8-4-6-21(14-23)17-35-16-20-5-3-7-22(13-20)27-11-12-28(40-27)30-36-25-10-9-24(31(32,33)34)15-26(25)37-30;3-2(4,5)1(6)7/h3-15,35H,16-17H2,1-2H3,(H,36,37);(H,6,7)
InChIKeyVLEZOPOXRZAQFS-UHFFFAOYSA-N
MW672.65 g/mol
LogP9.17
Rot. Bonds7

About N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid

N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44525158) has the molecular formula C33H26F6N4O3S and a molecular weight of 672.65 g/mol. Its IUPAC name is N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44525158
Molecular FormulaC33H26F6N4O3S
Molecular Weight672.65 g/mol
Exact Mass672.16
IUPAC NameN-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1-c1cccc(CNCc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H25F3N4OS.C2HF3O2/c1-18-29(19(2)39-38-18)23-8-4-6-21(14-23)17-35-16-20-5-3-7-22(13-20)27-11-12-28(40-27)30-36-25-10-9-24(31(32,33)34)15-26(25)37-30;3-2(4,5)1(6)7/h3-15,35H,16-17H2,1-2H3,(H,36,37);(H,6,7)
InChIKeyVLEZOPOXRZAQFS-UHFFFAOYSA-N
XLogP9.17
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.65
LogP ≤ 59.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44525158) is N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid is Cc1noc(C)c1-c1cccc(CNCc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is VLEZOPOXRZAQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4OS.C2HF3O2/c1-18-29(19(2)39-38-18)23-8-4-6-21(14-23)17-35-16-20-5-3-7-22(13-20)27-11-12-28(40-27)30-36-25-10-9-24(31(32,33)34)15-26(25)37-30;3-2(4,5)1(6)7/h3-15,35H,16-17H2,1-2H3,(H,36,37);(H,6,7).
What are the key properties of N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 672.65 g/mol, XLogP of 9.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).