1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid

C27H33F3N6O2 — CID 68941965

IUPAC1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2cccc3[nH]c(CN4CCCC5CCc6cccnc6C54)nc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N6.C2HF3O2/c1-29-13-15-30(16-14-29)21-8-2-7-20-24(21)28-22(27-20)17-31-12-4-6-19-10-9-18-5-3-11-26-23(18)25(19)31;3-2(4,5)1(6)7/h2-3,5,7-8,11,19,25H,4,6,9-10,12-17H2,1H3,(H,27,28);(H,6,7)
InChIKeyDYRCVWONZMEVHC-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.24
Rot. Bonds3

About 1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid

1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid (PubChem CID 68941965) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid
PubChem CID68941965
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC Name1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2cccc3[nH]c(CN4CCCC5CCc6cccnc6C54)nc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N6.C2HF3O2/c1-29-13-15-30(16-14-29)21-8-2-7-20-24(21)28-22(27-20)17-31-12-4-6-19-10-9-18-5-3-11-26-23(18)25(19)31;3-2(4,5)1(6)7/h2-3,5,7-8,11,19,25H,4,6,9-10,12-17H2,1H3,(H,27,28);(H,6,7)
InChIKeyDYRCVWONZMEVHC-UHFFFAOYSA-N
XLogP4.24
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid (CID 68941965) is 1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid is CN1CCN(c2cccc3[nH]c(CN4CCCC5CCc6cccnc6C54)nc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid?
The InChIKey is DYRCVWONZMEVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6.C2HF3O2/c1-29-13-15-30(16-14-29)21-8-2-7-20-24(21)28-22(27-20)17-31-12-4-6-19-10-9-18-5-3-11-26-23(18)25(19)31;3-2(4,5)1(6)7/h2-3,5,7-8,11,19,25H,4,6,9-10,12-17H2,1H3,(H,27,28);(H,6,7).
What are the key properties of 1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid?
1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid has a molecular weight of 530.60 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68941965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).