(3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione

C33H32F3N3O2 — CID 10053508

IUPAC(3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione
SMILESNCCCC[C@H]1C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H32F3N3O2/c34-33(35,36)28-16-14-26(15-17-28)25-11-8-22(9-12-25)21-39-30(7-3-4-18-37)31(40)38-29(32(39)41)20-23-10-13-24-5-1-2-6-27(24)19-23/h1-2,5-6,8-17,19,29-30H,3-4,7,18,20-21,37H2,(H,38,40)/t29-,30-/m0/s1
InChIKeyPNUMXTNDBDZZKG-KYJUHHDHSA-N
MW559.63 g/mol
LogP6.09
Rot. Bonds9

About (3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione

(3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione (PubChem CID 10053508) has the molecular formula C33H32F3N3O2 and a molecular weight of 559.63 g/mol. Its IUPAC name is (3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione
PubChem CID10053508
Molecular FormulaC33H32F3N3O2
Molecular Weight559.63 g/mol
Exact Mass559.24
IUPAC Name(3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione
SMILESNCCCC[C@H]1C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H32F3N3O2/c34-33(35,36)28-16-14-26(15-17-28)25-11-8-22(9-12-25)21-39-30(7-3-4-18-37)31(40)38-29(32(39)41)20-23-10-13-24-5-1-2-6-27(24)19-23/h1-2,5-6,8-17,19,29-30H,3-4,7,18,20-21,37H2,(H,38,40)/t29-,30-/m0/s1
InChIKeyPNUMXTNDBDZZKG-KYJUHHDHSA-N
XLogP6.09
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione (CID 10053508) is (3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione is NCCCC[C@H]1C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione?
The InChIKey is PNUMXTNDBDZZKG-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H32F3N3O2/c34-33(35,36)28-16-14-26(15-17-28)25-11-8-22(9-12-25)21-39-30(7-3-4-18-37)31(40)38-29(32(39)41)20-23-10-13-24-5-1-2-6-27(24)19-23/h1-2,5-6,8-17,19,29-30H,3-4,7,18,20-21,37H2,(H,38,40)/t29-,30-/m0/s1.
What are the key properties of (3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione?
(3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione has a molecular weight of 559.63 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 10053508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).