N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide

C27H30Cl2N4O4 — CID 54704646

IUPACN-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide
SMILESCc1ccc(C(=O)N2CCN(CCN3CC(C(=O)N(C)Cc4ccc(Cl)c(Cl)c4)=C(O)C3=O)CC2)cc1
InChIInChI=1S/C27H30Cl2N4O4/c1-18-3-6-20(7-4-18)25(35)32-12-9-31(10-13-32)11-14-33-17-21(24(34)27(33)37)26(36)30(2)16-19-5-8-22(28)23(29)15-19/h3-8,15,34H,9-14,16-17H2,1-2H3
InChIKeyYKDZPWQCAUTFEU-UHFFFAOYSA-N
MW545.47 g/mol
LogP3.37
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 54704646) has the molecular formula C27H30Cl2N4O4 and a molecular weight of 545.47 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID54704646
Molecular FormulaC27H30Cl2N4O4
Molecular Weight545.47 g/mol
Exact Mass544.16
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide
SMILESCc1ccc(C(=O)N2CCN(CCN3CC(C(=O)N(C)Cc4ccc(Cl)c(Cl)c4)=C(O)C3=O)CC2)cc1
InChIInChI=1S/C27H30Cl2N4O4/c1-18-3-6-20(7-4-18)25(35)32-12-9-31(10-13-32)11-14-33-17-21(24(34)27(33)37)26(36)30(2)16-19-5-8-22(28)23(29)15-19/h3-8,15,34H,9-14,16-17H2,1-2H3
InChIKeyYKDZPWQCAUTFEU-UHFFFAOYSA-N
XLogP3.37
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide (CID 54704646) is N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide is Cc1ccc(C(=O)N2CCN(CCN3CC(C(=O)N(C)Cc4ccc(Cl)c(Cl)c4)=C(O)C3=O)CC2)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is YKDZPWQCAUTFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4/c1-18-3-6-20(7-4-18)25(35)32-12-9-31(10-13-32)11-14-33-17-21(24(34)27(33)37)26(36)30(2)16-19-5-8-22(28)23(29)15-19/h3-8,15,34H,9-14,16-17H2,1-2H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 545.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 54704646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).