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

C30H23F6N3O4S — CID 44524964

IUPACmethyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H22F3N3O2S.C2HF3O2/c1-36-27(35)20-4-2-3-18(13-20)16-32-15-17-5-7-19(8-6-17)24-11-12-25(37-24)26-33-22-10-9-21(28(29,30)31)14-23(22)34-26;3-2(4,5)1(6)7/h2-14,32H,15-16H2,1H3,(H,33,34);(H,6,7)
InChIKeyNZRPKSGNMMECQE-UHFFFAOYSA-N
MW635.59 g/mol
LogP7.69
Rot. Bonds7

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

methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44524964) has the molecular formula C30H23F6N3O4S and a molecular weight of 635.59 g/mol. Its IUPAC name is methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID44524964
Molecular FormulaC30H23F6N3O4S
Molecular Weight635.59 g/mol
Exact Mass635.13
IUPAC Namemethyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H22F3N3O2S.C2HF3O2/c1-36-27(35)20-4-2-3-18(13-20)16-32-15-17-5-7-19(8-6-17)24-11-12-25(37-24)26-33-22-10-9-21(28(29,30)31)14-23(22)34-26;3-2(4,5)1(6)7/h2-14,32H,15-16H2,1H3,(H,33,34);(H,6,7)
InChIKeyNZRPKSGNMMECQE-UHFFFAOYSA-N
XLogP7.69
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.59
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (CID 44524964) is methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is NZRPKSGNMMECQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2S.C2HF3O2/c1-36-27(35)20-4-2-3-18(13-20)16-32-15-17-5-7-19(8-6-17)24-11-12-25(37-24)26-33-22-10-9-21(28(29,30)31)14-23(22)34-26;3-2(4,5)1(6)7/h2-14,32H,15-16H2,1H3,(H,33,34);(H,6,7).
What are the key properties of methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 635.59 g/mol, XLogP of 7.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).