N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide

C30H26ClN3O5 — CID 121317941

IUPACN-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3cccc(-c4ccco4)c3)CC2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H26ClN3O5/c1-38-25-13-7-20(8-14-25)30(37)34-16-15-33(19-26(34)28(35)32-24-11-9-23(31)10-12-24)29(36)22-5-2-4-21(18-22)27-6-3-17-39-27/h2-14,17-18,26H,15-16,19H2,1H3,(H,32,35)
InChIKeyROHZFUYQBVMLIS-UHFFFAOYSA-N
MW544.01 g/mol
LogP5.21
Rot. Bonds6

About N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide

N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide (PubChem CID 121317941) has the molecular formula C30H26ClN3O5 and a molecular weight of 544.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide
PubChem CID121317941
Molecular FormulaC30H26ClN3O5
Molecular Weight544.01 g/mol
Exact Mass543.16
IUPAC NameN-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3cccc(-c4ccco4)c3)CC2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H26ClN3O5/c1-38-25-13-7-20(8-14-25)30(37)34-16-15-33(19-26(34)28(35)32-24-11-9-23(31)10-12-24)29(36)22-5-2-4-21(18-22)27-6-3-17-39-27/h2-14,17-18,26H,15-16,19H2,1H3,(H,32,35)
InChIKeyROHZFUYQBVMLIS-UHFFFAOYSA-N
XLogP5.21
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.01
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide (CID 121317941) is N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide is COc1ccc(C(=O)N2CCN(C(=O)c3cccc(-c4ccco4)c3)CC2C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide?
The InChIKey is ROHZFUYQBVMLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O5/c1-38-25-13-7-20(8-14-25)30(37)34-16-15-33(19-26(34)28(35)32-24-11-9-23(31)10-12-24)29(36)22-5-2-4-21(18-22)27-6-3-17-39-27/h2-14,17-18,26H,15-16,19H2,1H3,(H,32,35).
What are the key properties of N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide?
N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide has a molecular weight of 544.01 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[3-(furan-2-yl)benzoyl]-1-(4-methoxybenzoyl)piperazine-2-carboxamide is sourced from PubChem (CID 121317941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).