5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide

C26H27BrClN3O2 — CID 17050000

IUPAC5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2Cl)CC1
InChIInChI=1S/C26H27BrClN3O2/c1-26(2,3)25(33)31-14-12-30(13-15-31)23-11-10-17(16-22(23)28)29-24(32)20-8-4-7-19-18(20)6-5-9-21(19)27/h4-11,16H,12-15H2,1-3H3,(H,29,32)
InChIKeyGSGDMPDZFGFZKF-UHFFFAOYSA-N
MW528.88 g/mol
LogP6.20
Rot. Bonds3

About 5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide

5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide (PubChem CID 17050000) has the molecular formula C26H27BrClN3O2 and a molecular weight of 528.88 g/mol. Its IUPAC name is 5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
PubChem CID17050000
Molecular FormulaC26H27BrClN3O2
Molecular Weight528.88 g/mol
Exact Mass527.10
IUPAC Name5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2Cl)CC1
InChIInChI=1S/C26H27BrClN3O2/c1-26(2,3)25(33)31-14-12-30(13-15-31)23-11-10-17(16-22(23)28)29-24(32)20-8-4-7-19-18(20)6-5-9-21(19)27/h4-11,16H,12-15H2,1-3H3,(H,29,32)
InChIKeyGSGDMPDZFGFZKF-UHFFFAOYSA-N
XLogP6.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.88
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050282
2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050207
3-chloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358559
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 17358414
4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358284
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 17050417
5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)naphthalene-1-carboxamide
CID 29244386
5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17358577
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358648
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromonaphthalene-1-carboxamide
CID 17177061
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 43914828
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 6461050

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide (CID 17050000) is 5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide is CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2Cl)CC1.
What is the InChIKey of 5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?
The InChIKey is GSGDMPDZFGFZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN3O2/c1-26(2,3)25(33)31-14-12-30(13-15-31)23-11-10-17(16-22(23)28)29-24(32)20-8-4-7-19-18(20)6-5-9-21(19)27/h4-11,16H,12-15H2,1-3H3,(H,29,32).
What are the key properties of 5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?
5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide has a molecular weight of 528.88 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17050000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).