6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C22H27F3N4O3 — CID 44527496

IUPAC6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NC(C)C)cn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O.C2HF3O2/c1-15(2)22-20(25)17-8-9-19(21-14-17)24-12-10-23(11-13-24)18-7-5-4-6-16(18)3;3-2(4,5)1(6)7/h4-9,14-15H,10-13H2,1-3H3,(H,22,25);(H,6,7)
InChIKeyDGGXBKNCPLJJOG-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.49
Rot. Bonds4

About 6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527496) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527496
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NC(C)C)cn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O.C2HF3O2/c1-15(2)22-20(25)17-8-9-19(21-14-17)24-12-10-23(11-13-24)18-7-5-4-6-16(18)3;3-2(4,5)1(6)7/h4-9,14-15H,10-13H2,1-3H3,(H,22,25);(H,6,7)
InChIKeyDGGXBKNCPLJJOG-UHFFFAOYSA-N
XLogP3.49
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44527496) is 6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1N1CCN(c2ccc(C(=O)NC(C)C)cn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DGGXBKNCPLJJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.C2HF3O2/c1-15(2)22-20(25)17-8-9-19(21-14-17)24-12-10-23(11-13-24)18-7-5-4-6-16(18)3;3-2(4,5)1(6)7/h4-9,14-15H,10-13H2,1-3H3,(H,22,25);(H,6,7).
What are the key properties of 6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).