5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide

C29H26BrN3O4 — CID 17335416

IUPAC5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)CC2)cc1
InChIInChI=1S/C29H26BrN3O4/c1-36-25-12-4-21(5-13-25)29(35)33-18-16-32(17-19-33)24-10-8-23(9-11-24)31-28(34)27-15-14-26(37-27)20-2-6-22(30)7-3-20/h2-15H,16-19H2,1H3,(H,31,34)
InChIKeyPBHRUEVCLWIRLX-UHFFFAOYSA-N
MW560.45 g/mol
LogP5.93
Rot. Bonds6

About 5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide

5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 17335416) has the molecular formula C29H26BrN3O4 and a molecular weight of 560.45 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
PubChem CID17335416
Molecular FormulaC29H26BrN3O4
Molecular Weight560.45 g/mol
Exact Mass559.11
IUPAC Name5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)CC2)cc1
InChIInChI=1S/C29H26BrN3O4/c1-36-25-12-4-21(5-13-25)29(35)33-18-16-32(17-19-33)24-10-8-23(9-11-24)31-28(34)27-15-14-26(37-27)20-2-6-22(30)7-3-20/h2-15H,16-19H2,1H3,(H,31,34)
InChIKeyPBHRUEVCLWIRLX-UHFFFAOYSA-N
XLogP5.93
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.45
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17050290
5-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 1017506
5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17128006
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
CID 17092159
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044
2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2948180
4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 42767148
1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 42663789
[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (CID 17335416) is 5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)CC2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is PBHRUEVCLWIRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O4/c1-36-25-12-4-21(5-13-25)29(35)33-18-16-32(17-19-33)24-10-8-23(9-11-24)31-28(34)27-15-14-26(37-27)20-2-6-22(30)7-3-20/h2-15H,16-19H2,1H3,(H,31,34).
What are the key properties of 5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 560.45 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 17335416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).