bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate

C46H52F6N8O3 — CID 88821675

IUPACbis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate
SMILESO.O=C(Nc1nc2ccccc2n1CCCN1CCCCC1)c1ccc(C(F)(F)F)cc1.O=C(Nc1nc2ccccc2n1CCCN1CCCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C23H25F3N4O.H2O/c2*24-23(25,26)18-11-9-17(10-12-18)21(31)28-22-27-19-7-2-3-8-20(19)30(22)16-6-15-29-13-4-1-5-14-29;/h2*2-3,7-12H,1,4-6,13-16H2,(H,27,28,31);1H2
InChIKeyKONLQBKTYHYUQX-UHFFFAOYSA-N
MW878.96 g/mol
LogP9.54
Rot. Bonds12

About bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate

bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate (PubChem CID 88821675) has the molecular formula C46H52F6N8O3 and a molecular weight of 878.96 g/mol. Its IUPAC name is bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate.

Molecular Properties

Compound Namebis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate
PubChem CID88821675
Molecular FormulaC46H52F6N8O3
Molecular Weight878.96 g/mol
Exact Mass878.41
IUPAC Namebis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate
SMILESO.O=C(Nc1nc2ccccc2n1CCCN1CCCCC1)c1ccc(C(F)(F)F)cc1.O=C(Nc1nc2ccccc2n1CCCN1CCCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C23H25F3N4O.H2O/c2*24-23(25,26)18-11-9-17(10-12-18)21(31)28-22-27-19-7-2-3-8-20(19)30(22)16-6-15-29-13-4-1-5-14-29;/h2*2-3,7-12H,1,4-6,13-16H2,(H,27,28,31);1H2
InChIKeyKONLQBKTYHYUQX-UHFFFAOYSA-N
XLogP9.54
TPSA131.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.96
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate?
The IUPAC name of bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate (CID 88821675) is bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate.
What is the SMILES notation for bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate?
The canonical SMILES for bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate is O.O=C(Nc1nc2ccccc2n1CCCN1CCCCC1)c1ccc(C(F)(F)F)cc1.O=C(Nc1nc2ccccc2n1CCCN1CCCCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate?
The InChIKey is KONLQBKTYHYUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25F3N4O.H2O/c2*24-23(25,26)18-11-9-17(10-12-18)21(31)28-22-27-19-7-2-3-8-20(19)30(22)16-6-15-29-13-4-1-5-14-29;/h2*2-3,7-12H,1,4-6,13-16H2,(H,27,28,31);1H2.
What are the key properties of bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate?
bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate has a molecular weight of 878.96 g/mol, XLogP of 9.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]-4-(trifluoromethyl)benzamide);hydrate is sourced from PubChem (CID 88821675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).