4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid

C32H36F3N5O3 — CID 44526486

IUPAC4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)cc3)nc2c1
InChIInChI=1S/C30H35N5O.C2HF3O2/c1-2-4-29-28(3-1)31-30(32-29)27-11-9-26(10-12-27)25-7-5-24(6-8-25)23-35-17-15-33(16-18-35)13-14-34-19-21-36-22-20-34;3-2(4,5)1(6)7/h1-12H,13-23H2,(H,31,32);(H,6,7)
InChIKeyJETUHSKYEWOYQI-UHFFFAOYSA-N
MW595.67 g/mol
LogP4.98
Rot. Bonds7

About 4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid

4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 44526486) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID44526486
Molecular FormulaC32H36F3N5O3
Molecular Weight595.67 g/mol
Exact Mass595.28
IUPAC Name4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)cc3)nc2c1
InChIInChI=1S/C30H35N5O.C2HF3O2/c1-2-4-29-28(3-1)31-30(32-29)27-11-9-26(10-12-27)25-7-5-24(6-8-25)23-35-17-15-33(16-18-35)13-14-34-19-21-36-22-20-34;3-2(4,5)1(6)7/h1-12H,13-23H2,(H,31,32);(H,6,7)
InChIKeyJETUHSKYEWOYQI-UHFFFAOYSA-N
XLogP4.98
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid (CID 44526486) is 4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)cc3)nc2c1.
What is the InChIKey of 4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is JETUHSKYEWOYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O.C2HF3O2/c1-2-4-29-28(3-1)31-30(32-29)27-11-9-26(10-12-27)25-7-5-24(6-8-25)23-35-17-15-33(16-18-35)13-14-34-19-21-36-22-20-34;3-2(4,5)1(6)7/h1-12H,13-23H2,(H,31,32);(H,6,7).
What are the key properties of 4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?
4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 595.67 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).