(2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

C18H24F3N3O5 — CID 44535840

IUPAC(2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCNC(=O)[C@H]1CNCCN1C(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-22-11-5-8-18-15(20)14-12-17-9-10-19(14)16(21)13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,14,17H,5,8-12H2,1H3,(H,18,20);(H,6,7)/t14-;/m1./s1
InChIKeyHZURJANEGRNWDB-PFEQFJNWSA-N
MW419.40 g/mol
LogP0.89
Rot. Bonds6

About (2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44535840) has the molecular formula C18H24F3N3O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is (2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44535840
Molecular FormulaC18H24F3N3O5
Molecular Weight419.40 g/mol
Exact Mass419.17
IUPAC Name(2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCNC(=O)[C@H]1CNCCN1C(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-22-11-5-8-18-15(20)14-12-17-9-10-19(14)16(21)13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,14,17H,5,8-12H2,1H3,(H,18,20);(H,6,7)/t14-;/m1./s1
InChIKeyHZURJANEGRNWDB-PFEQFJNWSA-N
XLogP0.89
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44535840) is (2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is COCCCNC(=O)[C@H]1CNCCN1C(=O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HZURJANEGRNWDB-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H23N3O3.C2HF3O2/c1-22-11-5-8-18-15(20)14-12-17-9-10-19(14)16(21)13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,14,17H,5,8-12H2,1H3,(H,18,20);(H,6,7)/t14-;/m1./s1.
What are the key properties of (2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).