4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile

C28H21Cl2FN4O2 — CID 58799173

IUPAC4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C28H21Cl2FN4O2/c29-23-10-7-19(15-24(23)30)27(36)34-13-11-33(12-14-34)26-21-3-1-2-4-25(21)35(28(37)22(26)16-32)17-18-5-8-20(31)9-6-18/h1-10,15H,11-14,17H2
InChIKeySJDBXNLEEKOLSD-UHFFFAOYSA-N
MW535.41 g/mol
LogP5.33
Rot. Bonds4

About 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile

4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile (PubChem CID 58799173) has the molecular formula C28H21Cl2FN4O2 and a molecular weight of 535.41 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile
PubChem CID58799173
Molecular FormulaC28H21Cl2FN4O2
Molecular Weight535.41 g/mol
Exact Mass534.10
IUPAC Name4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C28H21Cl2FN4O2/c29-23-10-7-19(15-24(23)30)27(36)34-13-11-33(12-14-34)26-21-3-1-2-4-25(21)35(28(37)22(26)16-32)17-18-5-8-20(31)9-6-18/h1-10,15H,11-14,17H2
InChIKeySJDBXNLEEKOLSD-UHFFFAOYSA-N
XLogP5.33
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.41
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile (CID 58799173) is 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile is N#Cc1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile?
The InChIKey is SJDBXNLEEKOLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2FN4O2/c29-23-10-7-19(15-24(23)30)27(36)34-13-11-33(12-14-34)26-21-3-1-2-4-25(21)35(28(37)22(26)16-32)17-18-5-8-20(31)9-6-18/h1-10,15H,11-14,17H2.
What are the key properties of 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile?
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 535.41 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 58799173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).