tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid

C32H41ClF3N3O6 — CID 70162304

IUPACtert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCNCC1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40ClN3O4.C2HF3O2/c1-20(2)37-26-10-6-9-25-28(26)33-27(19-36-23-13-11-22(31)12-14-23)34(25)17-7-8-21-15-16-32-18-24(21)29(35)38-30(3,4)5;3-2(4,5)1(6)7/h6,9-14,20-21,24,32H,7-8,15-19H2,1-5H3;(H,6,7)
InChIKeyHCOQVGHKRNUJER-UHFFFAOYSA-N
MW656.14 g/mol
LogP7.04
Rot. Bonds10

About tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 70162304) has the molecular formula C32H41ClF3N3O6 and a molecular weight of 656.14 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID70162304
Molecular FormulaC32H41ClF3N3O6
Molecular Weight656.14 g/mol
Exact Mass655.26
IUPAC Nametert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCNCC1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40ClN3O4.C2HF3O2/c1-20(2)37-26-10-6-9-25-28(26)33-27(19-36-23-13-11-22(31)12-14-23)34(25)17-7-8-21-15-16-32-18-24(21)29(35)38-30(3,4)5;3-2(4,5)1(6)7/h6,9-14,20-21,24,32H,7-8,15-19H2,1-5H3;(H,6,7)
InChIKeyHCOQVGHKRNUJER-UHFFFAOYSA-N
XLogP7.04
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 70162304) is tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid is CC(C)Oc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCNCC1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HCOQVGHKRNUJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN3O4.C2HF3O2/c1-20(2)37-26-10-6-9-25-28(26)33-27(19-36-23-13-11-22(31)12-14-23)34(25)17-7-8-21-15-16-32-18-24(21)29(35)38-30(3,4)5;3-2(4,5)1(6)7/h6,9-14,20-21,24,32H,7-8,15-19H2,1-5H3;(H,6,7).
What are the key properties of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 656.14 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-propan-2-yloxybenzimidazol-1-yl]propyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70162304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).