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

C27H28F3N3O3S — CID 44526294

IUPAC2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(CN5CC(C)OC(C)C5)c4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3OS.C2HF3O2/c1-16-6-4-9-21-24(16)27-25(26-21)23-11-10-22(30-23)20-8-5-7-19(12-20)15-28-13-17(2)29-18(3)14-28;3-2(4,5)1(6)7/h4-12,17-18H,13-15H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyMYMLGMWJMKVYDZ-UHFFFAOYSA-N
MW531.60 g/mol
LogP6.51
Rot. Bonds4

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

2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 44526294) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is 2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID44526294
Molecular FormulaC27H28F3N3O3S
Molecular Weight531.60 g/mol
Exact Mass531.18
IUPAC Name2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(CN5CC(C)OC(C)C5)c4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3OS.C2HF3O2/c1-16-6-4-9-21-24(16)27-25(26-21)23-11-10-22(30-23)20-8-5-7-19(12-20)15-28-13-17(2)29-18(3)14-28;3-2(4,5)1(6)7/h4-12,17-18H,13-15H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyMYMLGMWJMKVYDZ-UHFFFAOYSA-N
XLogP6.51
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid
CID 44526298
1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid
CID 44526284
1-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide
CID 44524468
prop-2-enyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 44525134
2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526438
[1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid
CID 44525026
2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
CID 44525100
3-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 44526364
2-[2-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82032239
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone
CID 171924705
2-methyl-N-[2-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44525058
4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154889545

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid (CID 44526294) is 2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4cccc(CN5CC(C)OC(C)C5)c4)s3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is MYMLGMWJMKVYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS.C2HF3O2/c1-16-6-4-9-21-24(16)27-25(26-21)23-11-10-22(30-23)20-8-5-7-19(12-20)15-28-13-17(2)29-18(3)14-28;3-2(4,5)1(6)7/h4-12,17-18H,13-15H2,1-3H3,(H,26,27);(H,6,7).
What are the key properties of 2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid?
2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 531.60 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).