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

C22H32F3N3O4 — CID 44535891

IUPAC(2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)NC(=O)[C@H]1CNCCN1C(=O)CCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2.C2HF3O2/c1-3-8-16(2)22-20(25)18-15-21-13-14-23(18)19(24)12-7-11-17-9-5-4-6-10-17;3-2(4,5)1(6)7/h4-6,9-10,16,18,21H,3,7-8,11-15H2,1-2H3,(H,22,25);(H,6,7)/t16?,18-;/m1./s1
InChIKeyVHZQSDAMCZJVCD-KWNHMLIUSA-N
MW459.51 g/mol
LogP2.75
Rot. Bonds8

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

(2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44535891) has the molecular formula C22H32F3N3O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is (2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44535891
Molecular FormulaC22H32F3N3O4
Molecular Weight459.51 g/mol
Exact Mass459.23
IUPAC Name(2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)NC(=O)[C@H]1CNCCN1C(=O)CCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2.C2HF3O2/c1-3-8-16(2)22-20(25)18-15-21-13-14-23(18)19(24)12-7-11-17-9-5-4-6-10-17;3-2(4,5)1(6)7/h4-6,9-10,16,18,21H,3,7-8,11-15H2,1-2H3,(H,22,25);(H,6,7)/t16?,18-;/m1./s1
InChIKeyVHZQSDAMCZJVCD-KWNHMLIUSA-N
XLogP2.75
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44535891) is (2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is CCCC(C)NC(=O)[C@H]1CNCCN1C(=O)CCCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VHZQSDAMCZJVCD-KWNHMLIUSA-N. The full InChI is InChI=1S/C20H31N3O2.C2HF3O2/c1-3-8-16(2)22-20(25)18-15-21-13-14-23(18)19(24)12-7-11-17-9-5-4-6-10-17;3-2(4,5)1(6)7/h4-6,9-10,16,18,21H,3,7-8,11-15H2,1-2H3,(H,22,25);(H,6,7)/t16?,18-;/m1./s1.
What are the key properties of (2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-pentan-2-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).