(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide

C28H39N3O2 — CID 1057915

IUPAC(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)C[C@H](C)CC(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C28H39N3O2/c1-21-7-6-8-23(17-21)19-27(33)31-15-13-30(14-16-31)25-11-9-24(10-12-25)29-26(32)18-22(2)20-28(3,4)5/h6-12,17,22H,13-16,18-20H2,1-5H3,(H,29,32)/t22-/m0/s1
InChIKeyGSLBAKWFEIRWSP-QFIPXVFZSA-N
MW449.64 g/mol
LogP5.29
Rot. Bonds7

About (3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide

(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide (PubChem CID 1057915) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is (3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide.

Molecular Properties

Compound Name(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
PubChem CID1057915
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)C[C@H](C)CC(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C28H39N3O2/c1-21-7-6-8-23(17-21)19-27(33)31-15-13-30(14-16-31)25-11-9-24(10-12-25)29-26(32)18-22(2)20-28(3,4)5/h6-12,17,22H,13-16,18-20H2,1-5H3,(H,29,32)/t22-/m0/s1
InChIKeyGSLBAKWFEIRWSP-QFIPXVFZSA-N
XLogP5.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 3667014
2-methoxy-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057943
2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057942
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
CID 3935359
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 4041939
1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]pentanamide
CID 3428512
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]hexanamide
CID 5128882
1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058051
4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide
CID 1058123
3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide
CID 1056160

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide?
The IUPAC name of (3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide (CID 1057915) is (3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide.
What is the SMILES notation for (3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide?
The canonical SMILES for (3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide is Cc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)C[C@H](C)CC(C)(C)C)cc3)CC2)c1.
What is the InChIKey of (3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide?
The InChIKey is GSLBAKWFEIRWSP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-21-7-6-8-23(17-21)19-27(33)31-15-13-30(14-16-31)25-11-9-24(10-12-25)29-26(32)18-22(2)20-28(3,4)5/h6-12,17,22H,13-16,18-20H2,1-5H3,(H,29,32)/t22-/m0/s1.
What are the key properties of (3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide?
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide has a molecular weight of 449.64 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide is sourced from PubChem (CID 1057915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).