3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride

C28H30Cl2F2N4O — CID 14208372

IUPAC3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c2ccccc2n1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C28H28F2N4O.2ClH/c29-20-7-5-19(6-8-20)23-18-27(24-17-21(30)9-10-22(23)24)33-14-11-32(12-15-33)13-16-34-26-4-2-1-3-25(26)31-28(34)35;;/h1-10,17,23,27H,11-16,18H2,(H,31,35);2*1H
InChIKeyBCSVHNBITIYXOO-UHFFFAOYSA-N
MW547.48 g/mol
LogP5.35
Rot. Bonds5

About 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride

3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride (PubChem CID 14208372) has the molecular formula C28H30Cl2F2N4O and a molecular weight of 547.48 g/mol. Its IUPAC name is 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride
PubChem CID14208372
Molecular FormulaC28H30Cl2F2N4O
Molecular Weight547.48 g/mol
Exact Mass546.18
IUPAC Name3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c2ccccc2n1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C28H28F2N4O.2ClH/c29-20-7-5-19(6-8-20)23-18-27(24-17-21(30)9-10-22(23)24)33-14-11-32(12-15-33)13-16-34-26-4-2-1-3-25(26)31-28(34)35;;/h1-10,17,23,27H,11-16,18H2,(H,31,35);2*1H
InChIKeyBCSVHNBITIYXOO-UHFFFAOYSA-N
XLogP5.35
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride?
The IUPAC name of 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride (CID 14208372) is 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride.
What is the SMILES notation for 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride?
The canonical SMILES for 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride is Cl.Cl.O=c1[nH]c2ccccc2n1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.
What is the InChIKey of 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride?
The InChIKey is BCSVHNBITIYXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O.2ClH/c29-20-7-5-19(6-8-20)23-18-27(24-17-21(30)9-10-22(23)24)33-14-11-32(12-15-33)13-16-34-26-4-2-1-3-25(26)31-28(34)35;;/h1-10,17,23,27H,11-16,18H2,(H,31,35);2*1H.
What are the key properties of 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride?
3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride has a molecular weight of 547.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;dihydrochloride is sourced from PubChem (CID 14208372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).