(2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

C26H32F3N3O4 — CID 44535887

IUPAC(2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(CNC(=O)[C@H]1CNCCN1C(=O)CCCc1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O2.C2HF3O2/c1-19(21-12-6-3-7-13-21)17-26-24(29)22-18-25-15-16-27(22)23(28)14-8-11-20-9-4-2-5-10-20;3-2(4,5)1(6)7/h2-7,9-10,12-13,19,22,25H,8,11,14-18H2,1H3,(H,26,29);(H,6,7)/t19?,22-;/m1./s1
InChIKeyKOCYGUXSUKMAOM-YBRRAQHRSA-N
MW507.55 g/mol
LogP3.36
Rot. Bonds8

About (2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44535887) has the molecular formula C26H32F3N3O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is (2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44535887
Molecular FormulaC26H32F3N3O4
Molecular Weight507.55 g/mol
Exact Mass507.23
IUPAC Name(2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(CNC(=O)[C@H]1CNCCN1C(=O)CCCc1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O2.C2HF3O2/c1-19(21-12-6-3-7-13-21)17-26-24(29)22-18-25-15-16-27(22)23(28)14-8-11-20-9-4-2-5-10-20;3-2(4,5)1(6)7/h2-7,9-10,12-13,19,22,25H,8,11,14-18H2,1H3,(H,26,29);(H,6,7)/t19?,22-;/m1./s1
InChIKeyKOCYGUXSUKMAOM-YBRRAQHRSA-N
XLogP3.36
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44535887) is (2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(CNC(=O)[C@H]1CNCCN1C(=O)CCCc1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KOCYGUXSUKMAOM-YBRRAQHRSA-N. The full InChI is InChI=1S/C24H31N3O2.C2HF3O2/c1-19(21-12-6-3-7-13-21)17-26-24(29)22-18-25-15-16-27(22)23(28)14-8-11-20-9-4-2-5-10-20;3-2(4,5)1(6)7/h2-7,9-10,12-13,19,22,25H,8,11,14-18H2,1H3,(H,26,29);(H,6,7)/t19?,22-;/m1./s1.
What are the key properties of (2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 507.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-phenylbutanoyl)-N-(2-phenylpropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).