4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid

C28H30ClN3O3 — CID 46202643

IUPAC4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid
SMILESCC(C)(C)c1cccc(NC(=O)c2ccc(Cl)c(N3CCN(c4ccc(C(=O)O)cc4)CC3)c2)c1
InChIInChI=1S/C28H30ClN3O3/c1-28(2,3)21-5-4-6-22(18-21)30-26(33)20-9-12-24(29)25(17-20)32-15-13-31(14-16-32)23-10-7-19(8-11-23)27(34)35/h4-12,17-18H,13-16H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyUOPIEVUWOJMKMU-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.91
Rot. Bonds5

About 4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid

4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid (PubChem CID 46202643) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid
PubChem CID46202643
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC Name4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid
SMILESCC(C)(C)c1cccc(NC(=O)c2ccc(Cl)c(N3CCN(c4ccc(C(=O)O)cc4)CC3)c2)c1
InChIInChI=1S/C28H30ClN3O3/c1-28(2,3)21-5-4-6-22(18-21)30-26(33)20-9-12-24(29)25(17-20)32-15-13-31(14-16-32)23-10-7-19(8-11-23)27(34)35/h4-12,17-18H,13-16H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyUOPIEVUWOJMKMU-UHFFFAOYSA-N
XLogP5.91
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid
CID 59318192
ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate
CID 59318150
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358284
4-[4-(2-methylphenyl)piperazin-1-yl]-N-phenylbenzamide
CID 44527477
3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
3-chloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358559
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide
CID 30499426
3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050282

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid (CID 46202643) is 4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid is CC(C)(C)c1cccc(NC(=O)c2ccc(Cl)c(N3CCN(c4ccc(C(=O)O)cc4)CC3)c2)c1.
What is the InChIKey of 4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid?
The InChIKey is UOPIEVUWOJMKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-28(2,3)21-5-4-6-22(18-21)30-26(33)20-9-12-24(29)25(17-20)32-15-13-31(14-16-32)23-10-7-19(8-11-23)27(34)35/h4-12,17-18H,13-16H2,1-3H3,(H,30,33)(H,34,35).
What are the key properties of 4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid?
4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid has a molecular weight of 492.02 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 46202643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).