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

C23H21BrClN3O3 — CID 17066185

IUPAC5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C23H21BrClN3O3/c1-15-5-7-16(8-6-15)23(30)28-13-11-27(12-14-28)21-17(25)3-2-4-18(21)26-22(29)19-9-10-20(24)31-19/h2-10H,11-14H2,1H3,(H,26,29)
InChIKeyWMPWHSQESRCOQS-UHFFFAOYSA-N
MW502.80 g/mol
LogP5.22
Rot. Bonds4

About 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide

5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 17066185) has the molecular formula C23H21BrClN3O3 and a molecular weight of 502.80 g/mol. Its IUPAC name is 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
PubChem CID17066185
Molecular FormulaC23H21BrClN3O3
Molecular Weight502.80 g/mol
Exact Mass501.05
IUPAC Name5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C23H21BrClN3O3/c1-15-5-7-16(8-6-15)23(30)28-13-11-27(12-14-28)21-17(25)3-2-4-18(21)26-22(29)19-9-10-20(24)31-19/h2-10H,11-14H2,1H3,(H,26,29)
InChIKeyWMPWHSQESRCOQS-UHFFFAOYSA-N
XLogP5.22
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17066264
5-bromo-N-(3-chloro-2-morpholin-4-ylphenyl)furan-2-carboxamide
CID 1017993
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 17066177
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
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]-2-methoxy-3-methylbenzamide
CID 17066233
[4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 169336868
2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 43914743
4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17066222
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide
CID 1288270
5-bromo-N-(3-chloro-2-methylphenyl)furan-2-carboxamide
CID 675043
4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17066195

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (CID 17066185) is 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(Br)o3)CC2)cc1.
What is the InChIKey of 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is WMPWHSQESRCOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3O3/c1-15-5-7-16(8-6-15)23(30)28-13-11-27(12-14-28)21-17(25)3-2-4-18(21)26-22(29)19-9-10-20(24)31-19/h2-10H,11-14H2,1H3,(H,26,29).
What are the key properties of 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 502.80 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 17066185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).