[6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid

C32H32F3N5O6 — CID 67044599

IUPAC[6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(N(C)C4CCCCC4)c3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31N5O4.C2HF3O2/c1-33(20-9-4-3-5-10-20)21-11-8-12-22(18-21)35-27(36)23-13-6-7-14-24(23)30(35,39)19-15-16-25-26(17-19)32-28(31-25)34(2)29(37)38;3-2(4,5)1(6)7/h6-8,11-18,20,39H,3-5,9-10H2,1-2H3,(H,31,32)(H,37,38);(H,6,7)
InChIKeyLIQVJCZYSOZZOX-UHFFFAOYSA-N
MW639.63 g/mol
LogP5.93
Rot. Bonds5

About [6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid

[6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 67044599) has the molecular formula C32H32F3N5O6 and a molecular weight of 639.63 g/mol. Its IUPAC name is [6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID67044599
Molecular FormulaC32H32F3N5O6
Molecular Weight639.63 g/mol
Exact Mass639.23
IUPAC Name[6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(N(C)C4CCCCC4)c3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31N5O4.C2HF3O2/c1-33(20-9-4-3-5-10-20)21-11-8-12-22(18-21)35-27(36)23-13-6-7-14-24(23)30(35,39)19-15-16-25-26(17-19)32-28(31-25)34(2)29(37)38;3-2(4,5)1(6)7/h6-8,11-18,20,39H,3-5,9-10H2,1-2H3,(H,31,32)(H,37,38);(H,6,7)
InChIKeyLIQVJCZYSOZZOX-UHFFFAOYSA-N
XLogP5.93
TPSA150.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.63
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 67044599) is [6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is CN(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(N(C)C4CCCCC4)c3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of [6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LIQVJCZYSOZZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4.C2HF3O2/c1-33(20-9-4-3-5-10-20)21-11-8-12-22(18-21)35-27(36)23-13-6-7-14-24(23)30(35,39)19-15-16-25-26(17-19)32-28(31-25)34(2)29(37)38;3-2(4,5)1(6)7/h6-8,11-18,20,39H,3-5,9-10H2,1-2H3,(H,31,32)(H,37,38);(H,6,7).
What are the key properties of [6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid?
[6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 639.63 g/mol, XLogP of 5.93, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[3-[cyclohexyl(methyl)amino]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67044599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).