4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile

C29H26F2N4O — CID 156564410

IUPAC4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
SMILESCC1CN(c2c(C#N)c(=O)n(C)c3ccccc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H26F2N4O/c1-19-18-34(28-24-5-3-4-6-26(24)33(2)29(36)25(28)17-32)15-16-35(19)27(20-7-11-22(30)12-8-20)21-9-13-23(31)14-10-21/h3-14,19,27H,15-16,18H2,1-2H3
InChIKeyJSRFNKIFEYGYBR-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.99
Rot. Bonds4

About 4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile

4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile (PubChem CID 156564410) has the molecular formula C29H26F2N4O and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
PubChem CID156564410
Molecular FormulaC29H26F2N4O
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
SMILESCC1CN(c2c(C#N)c(=O)n(C)c3ccccc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H26F2N4O/c1-19-18-34(28-24-5-3-4-6-26(24)33(2)29(36)25(28)17-32)15-16-35(19)27(20-7-11-22(30)12-8-20)21-9-13-23(31)14-10-21/h3-14,19,27H,15-16,18H2,1-2H3
InChIKeyJSRFNKIFEYGYBR-UHFFFAOYSA-N
XLogP4.99
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile (CID 156564410) is 4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile is CC1CN(c2c(C#N)c(=O)n(C)c3ccccc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The InChIKey is JSRFNKIFEYGYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O/c1-19-18-34(28-24-5-3-4-6-26(24)33(2)29(36)25(28)17-32)15-16-35(19)27(20-7-11-22(30)12-8-20)21-9-13-23(31)14-10-21/h3-14,19,27H,15-16,18H2,1-2H3.
What are the key properties of 4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile has a molecular weight of 484.55 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 156564410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).