4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide

C30H27BrClN3O3 — CID 17066195

IUPAC4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc2ccccc2c1Br
InChIInChI=1S/C30H27BrClN3O3/c1-19-10-12-20(13-11-19)30(37)35-16-14-34(15-17-35)27-24(32)8-5-9-25(27)33-29(36)23-18-21-6-3-4-7-22(21)26(31)28(23)38-2/h3-13,18H,14-17H2,1-2H3,(H,33,36)
InChIKeyFLMLZVFEHDHAHO-UHFFFAOYSA-N
MW592.92 g/mol
LogP6.79
Rot. Bonds5

About 4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide

4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17066195) has the molecular formula C30H27BrClN3O3 and a molecular weight of 592.92 g/mol. Its IUPAC name is 4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID17066195
Molecular FormulaC30H27BrClN3O3
Molecular Weight592.92 g/mol
Exact Mass591.09
IUPAC Name4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc2ccccc2c1Br
InChIInChI=1S/C30H27BrClN3O3/c1-19-10-12-20(13-11-19)30(37)35-16-14-34(15-17-35)27-24(32)8-5-9-25(27)33-29(36)23-18-21-6-3-4-7-22(21)26(31)28(23)38-2/h3-13,18H,14-17H2,1-2H3,(H,33,36)
InChIKeyFLMLZVFEHDHAHO-UHFFFAOYSA-N
XLogP6.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.92
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide
CID 17066233
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17066196
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 17091850
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 17177028
3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
CID 17066254
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17066185
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-3-methoxynaphthalene-2-carboxamide
CID 17177063
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 17066177
2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43914018
4-bromo-3-methoxy-N-(2,4,5-trichlorophenyl)naphthalene-2-carboxamide
CID 17111249
2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 43914743

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide (CID 17066195) is 4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc2ccccc2c1Br.
What is the InChIKey of 4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is FLMLZVFEHDHAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClN3O3/c1-19-10-12-20(13-11-19)30(37)35-16-14-34(15-17-35)27-24(32)8-5-9-25(27)33-29(36)23-18-21-6-3-4-7-22(21)26(31)28(23)38-2/h3-13,18H,14-17H2,1-2H3,(H,33,36).
What are the key properties of 4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide?
4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 592.92 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17066195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).