(2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

C24H36F3N3O4 — CID 44535889

IUPAC(2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCC(CC)NC(=O)[C@H]1CNCCN1C(=O)CCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O2.C2HF3O2/c1-3-5-13-19(4-2)24-22(27)20-17-23-15-16-25(20)21(26)14-9-12-18-10-7-6-8-11-18;3-2(4,5)1(6)7/h6-8,10-11,19-20,23H,3-5,9,12-17H2,1-2H3,(H,24,27);(H,6,7)/t19?,20-;/m1./s1
InChIKeyYDCPUYASXLVCCM-TVEITMRYSA-N
MW487.56 g/mol
LogP3.53
Rot. Bonds10

About (2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44535889) has the molecular formula C24H36F3N3O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is (2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44535889
Molecular FormulaC24H36F3N3O4
Molecular Weight487.56 g/mol
Exact Mass487.27
IUPAC Name(2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCC(CC)NC(=O)[C@H]1CNCCN1C(=O)CCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O2.C2HF3O2/c1-3-5-13-19(4-2)24-22(27)20-17-23-15-16-25(20)21(26)14-9-12-18-10-7-6-8-11-18;3-2(4,5)1(6)7/h6-8,10-11,19-20,23H,3-5,9,12-17H2,1-2H3,(H,24,27);(H,6,7)/t19?,20-;/m1./s1
InChIKeyYDCPUYASXLVCCM-TVEITMRYSA-N
XLogP3.53
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44535889) is (2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is CCCCC(CC)NC(=O)[C@H]1CNCCN1C(=O)CCCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YDCPUYASXLVCCM-TVEITMRYSA-N. The full InChI is InChI=1S/C22H35N3O2.C2HF3O2/c1-3-5-13-19(4-2)24-22(27)20-17-23-15-16-25(20)21(26)14-9-12-18-10-7-6-8-11-18;3-2(4,5)1(6)7/h6-8,10-11,19-20,23H,3-5,9,12-17H2,1-2H3,(H,24,27);(H,6,7)/t19?,20-;/m1./s1.
What are the key properties of (2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.56 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-heptan-3-yl-1-(4-phenylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).