5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide

C26H27Cl2N3O2 — CID 17358577

IUPAC5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1
InChIInChI=1S/C26H27Cl2N3O2/c1-17(2)15-25(32)31-13-11-30(12-14-31)24-10-9-18(16-23(24)28)29-26(33)21-7-3-6-20-19(21)5-4-8-22(20)27/h3-10,16-17H,11-15H2,1-2H3,(H,29,33)
InChIKeyYEAVZQQCLAYHKG-UHFFFAOYSA-N
MW484.43 g/mol
LogP6.09
Rot. Bonds5

About 5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide

5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide (PubChem CID 17358577) has the molecular formula C26H27Cl2N3O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is 5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
PubChem CID17358577
Molecular FormulaC26H27Cl2N3O2
Molecular Weight484.43 g/mol
Exact Mass483.15
IUPAC Name5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1
InChIInChI=1S/C26H27Cl2N3O2/c1-17(2)15-25(32)31-13-11-30(12-14-31)24-10-9-18(16-23(24)28)29-26(33)21-7-3-6-20-19(21)5-4-8-22(20)27/h3-10,16-17H,11-15H2,1-2H3,(H,29,33)
InChIKeyYEAVZQQCLAYHKG-UHFFFAOYSA-N
XLogP6.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 56.09
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

5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)naphthalene-1-carboxamide
CID 29244386
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
CID 17050224
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214
4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17358416
5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17334641
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17050152
3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17358411
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17358573
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide
CID 17050437
3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050390

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide (CID 17358577) is 5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1.
What is the InChIKey of 5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?
The InChIKey is YEAVZQQCLAYHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2/c1-17(2)15-25(32)31-13-11-30(12-14-31)24-10-9-18(16-23(24)28)29-26(33)21-7-3-6-20-19(21)5-4-8-22(20)27/h3-10,16-17H,11-15H2,1-2H3,(H,29,33).
What are the key properties of 5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide?
5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide has a molecular weight of 484.43 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17358577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).