6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C33H37F4N5O2 — CID 44526446

IUPAC6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(CN2CCN(Cc3ccc(-c4ccc(-c5nc6ccc(F)cc6[nH]5)cc4)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36FN5.C2HF3O2/c1-35-14-2-3-24(20-35)22-37-17-15-36(16-18-37)21-23-4-6-25(7-5-23)26-8-10-27(11-9-26)31-33-29-13-12-28(32)19-30(29)34-31;3-2(4,5)1(6)7/h4-13,19,24H,2-3,14-18,20-22H2,1H3,(H,33,34);(H,6,7)
InChIKeyDPGKUEOVORDTMI-UHFFFAOYSA-N
MW611.68 g/mol
LogP6.13
Rot. Bonds6

About 6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44526446) has the molecular formula C33H37F4N5O2 and a molecular weight of 611.68 g/mol. Its IUPAC name is 6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44526446
Molecular FormulaC33H37F4N5O2
Molecular Weight611.68 g/mol
Exact Mass611.29
IUPAC Name6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(CN2CCN(Cc3ccc(-c4ccc(-c5nc6ccc(F)cc6[nH]5)cc4)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H36FN5.C2HF3O2/c1-35-14-2-3-24(20-35)22-37-17-15-36(16-18-37)21-23-4-6-25(7-5-23)26-8-10-27(11-9-26)31-33-29-13-12-28(32)19-30(29)34-31;3-2(4,5)1(6)7/h4-13,19,24H,2-3,14-18,20-22H2,1H3,(H,33,34);(H,6,7)
InChIKeyDPGKUEOVORDTMI-UHFFFAOYSA-N
XLogP6.13
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526462
1-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44524473
2-[4-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 44526395
4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526514
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-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperidin-3-ol
CID 44526297
3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 44526352
6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole
CID 44525093
4-[2-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526500
2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526314
2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526464
6-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44525271

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44526446) is 6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is CN1CCCC(CN2CCN(Cc3ccc(-c4ccc(-c5nc6ccc(F)cc6[nH]5)cc4)cc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is DPGKUEOVORDTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5.C2HF3O2/c1-35-14-2-3-24(20-35)22-37-17-15-36(16-18-37)21-23-4-6-25(7-5-23)26-8-10-27(11-9-26)31-33-29-13-12-28(32)19-30(29)34-31;3-2(4,5)1(6)7/h4-13,19,24H,2-3,14-18,20-22H2,1H3,(H,33,34);(H,6,7).
What are the key properties of 6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 611.68 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).