N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid

C29H26Cl2F3N3O3 — CID 44535927

IUPACN-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(-c2cc3cc(Cl)c(Cl)cc3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25Cl2N3O.C2HF3O2/c28-23-14-21-15-25(31-26(21)16-24(23)29)19-7-4-8-20(13-19)27(33)30-22-9-11-32(12-10-22)17-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h1-8,13-16,22,31H,9-12,17H2,(H,30,33);(H,6,7)
InChIKeyCJCQZBIDEZDWFY-UHFFFAOYSA-N
MW592.45 g/mol
LogP7.17
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid

N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44535927) has the molecular formula C29H26Cl2F3N3O3 and a molecular weight of 592.45 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44535927
Molecular FormulaC29H26Cl2F3N3O3
Molecular Weight592.45 g/mol
Exact Mass591.13
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(-c2cc3cc(Cl)c(Cl)cc3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25Cl2N3O.C2HF3O2/c28-23-14-21-15-25(31-26(21)16-24(23)29)19-7-4-8-20(13-19)27(33)30-22-9-11-32(12-10-22)17-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h1-8,13-16,22,31H,9-12,17H2,(H,30,33);(H,6,7)
InChIKeyCJCQZBIDEZDWFY-UHFFFAOYSA-N
XLogP7.17
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.45
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 44526839
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid (CID 44535927) is N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid is O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(-c2cc3cc(Cl)c(Cl)cc3[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CJCQZBIDEZDWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O.C2HF3O2/c28-23-14-21-15-25(31-26(21)16-24(23)29)19-7-4-8-20(13-19)27(33)30-22-9-11-32(12-10-22)17-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h1-8,13-16,22,31H,9-12,17H2,(H,30,33);(H,6,7).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.45 g/mol, XLogP of 7.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).