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

C30H33F4N5O3S — CID 44526500

IUPAC4-[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
SMILESFc1ccc2nc(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)s3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32FN5OS.C2HF3O2/c29-23-5-6-24-25(19-23)31-28(30-24)27-8-7-26(36-27)22-3-1-21(2-4-22)20-34-13-11-32(12-14-34)9-10-33-15-17-35-18-16-33;3-2(4,5)1(6)7/h1-8,19H,9-18,20H2,(H,30,31);(H,6,7)
InChIKeyBFUNPIYTCVNRSH-UHFFFAOYSA-N
MW619.69 g/mol
LogP5.18
Rot. Bonds7

About 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

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 (PubChem CID 44526500) has the molecular formula C30H33F4N5O3S and a molecular weight of 619.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID44526500
Molecular FormulaC30H33F4N5O3S
Molecular Weight619.69 g/mol
Exact Mass619.22
IUPAC Name4-[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
SMILESFc1ccc2nc(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)s3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32FN5OS.C2HF3O2/c29-23-5-6-24-25(19-23)31-28(30-24)27-8-7-26(36-27)22-3-1-21(2-4-22)20-34-13-11-32(12-14-34)9-10-33-15-17-35-18-16-33;3-2(4,5)1(6)7/h1-8,19H,9-18,20H2,(H,30,31);(H,6,7)
InChIKeyBFUNPIYTCVNRSH-UHFFFAOYSA-N
XLogP5.18
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccc2nc(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)s3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BFUNPIYTCVNRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5OS.C2HF3O2/c29-23-5-6-24-25(19-23)31-28(30-24)27-8-7-26(36-27)22-3-1-21(2-4-22)20-34-13-11-32(12-14-34)9-10-33-15-17-35-18-16-33;3-2(4,5)1(6)7/h1-8,19H,9-18,20H2,(H,30,31);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 619.69 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44526500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).