7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid

C28H23ClF5N3O3S — CID 126505250

IUPAC7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C2CCCc3nc(SCc4ccncc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22ClF2N3OS.C2HF3O2/c1-33-24-13-16(5-10-21(24)27)20-3-2-4-23-25(20)32(19-8-6-18(28)7-9-19)26(31-23)34-15-17-11-12-30-14-22(17)29;3-2(4,5)1(6)7/h5-14,20H,2-4,15H2,1H3;(H,6,7)
InChIKeyGVMYCGXHUSZKQK-UHFFFAOYSA-N
MW612.02 g/mol
LogP7.60
Rot. Bonds6

About 7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid

7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 126505250) has the molecular formula C28H23ClF5N3O3S and a molecular weight of 612.02 g/mol. Its IUPAC name is 7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid
PubChem CID126505250
Molecular FormulaC28H23ClF5N3O3S
Molecular Weight612.02 g/mol
Exact Mass611.11
IUPAC Name7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C2CCCc3nc(SCc4ccncc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22ClF2N3OS.C2HF3O2/c1-33-24-13-16(5-10-21(24)27)20-3-2-4-23-25(20)32(19-8-6-18(28)7-9-19)26(31-23)34-15-17-11-12-30-14-22(17)29;3-2(4,5)1(6)7/h5-14,20H,2-4,15H2,1H3;(H,6,7)
InChIKeyGVMYCGXHUSZKQK-UHFFFAOYSA-N
XLogP7.60
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.02
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid (CID 126505250) is 7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid is COc1cc(C2CCCc3nc(SCc4ccncc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is GVMYCGXHUSZKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3OS.C2HF3O2/c1-33-24-13-16(5-10-21(24)27)20-3-2-4-23-25(20)32(19-8-6-18(28)7-9-19)26(31-23)34-15-17-11-12-30-14-22(17)29;3-2(4,5)1(6)7/h5-14,20H,2-4,15H2,1H3;(H,6,7).
What are the key properties of 7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid?
7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 612.02 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126505250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).