(2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

C22H24F3N3O5 — CID 44535885

IUPAC(2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)[C@@H]2CN(C(=O)c3ccccc3)CCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O3.C2HF3O2/c1-26-17-9-5-6-15(12-17)13-22-19(24)18-14-23(11-10-21-18)20(25)16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-9,12,18,21H,10-11,13-14H2,1H3,(H,22,24);(H,6,7)/t18-;/m0./s1
InChIKeyIBWGKLAMDZZCCX-FERBBOLQSA-N
MW467.44 g/mol
LogP2.06
Rot. Bonds5

About (2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44535885) has the molecular formula C22H24F3N3O5 and a molecular weight of 467.44 g/mol. Its IUPAC name is (2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44535885
Molecular FormulaC22H24F3N3O5
Molecular Weight467.44 g/mol
Exact Mass467.17
IUPAC Name(2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)[C@@H]2CN(C(=O)c3ccccc3)CCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O3.C2HF3O2/c1-26-17-9-5-6-15(12-17)13-22-19(24)18-14-23(11-10-21-18)20(25)16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-9,12,18,21H,10-11,13-14H2,1H3,(H,22,24);(H,6,7)/t18-;/m0./s1
InChIKeyIBWGKLAMDZZCCX-FERBBOLQSA-N
XLogP2.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44535885) is (2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)[C@@H]2CN(C(=O)c3ccccc3)CCN2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IBWGKLAMDZZCCX-FERBBOLQSA-N. The full InChI is InChI=1S/C20H23N3O3.C2HF3O2/c1-26-17-9-5-6-15(12-17)13-22-19(24)18-14-23(11-10-21-18)20(25)16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-9,12,18,21H,10-11,13-14H2,1H3,(H,22,24);(H,6,7)/t18-;/m0./s1.
What are the key properties of (2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).