4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile

C30H28F2N4O — CID 165147188

IUPAC4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)cc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H28F2N4O/c1-19-18-36(30(22-5-9-24(31)10-6-22)23-7-11-25(32)12-8-23)20(2)17-35(19)28-15-29(37)34(3)27-13-4-21(16-33)14-26(27)28/h4-15,19-20,30H,17-18H2,1-3H3/t19-,20+/m0/s1
InChIKeyMODTVAKVRSSEKI-VQTJNVASSA-N
MW498.58 g/mol
LogP5.38
Rot. Bonds4

About 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile

4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile (PubChem CID 165147188) has the molecular formula C30H28F2N4O and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile
PubChem CID165147188
Molecular FormulaC30H28F2N4O
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)cc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H28F2N4O/c1-19-18-36(30(22-5-9-24(31)10-6-22)23-7-11-25(32)12-8-23)20(2)17-35(19)28-15-29(37)34(3)27-13-4-21(16-33)14-26(27)28/h4-15,19-20,30H,17-18H2,1-3H3/t19-,20+/m0/s1
InChIKeyMODTVAKVRSSEKI-VQTJNVASSA-N
XLogP5.38
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile?
The IUPAC name of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile (CID 165147188) is 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile.
What is the SMILES notation for 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile?
The canonical SMILES for 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile is C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)cc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile?
The InChIKey is MODTVAKVRSSEKI-VQTJNVASSA-N. The full InChI is InChI=1S/C30H28F2N4O/c1-19-18-36(30(22-5-9-24(31)10-6-22)23-7-11-25(32)12-8-23)20(2)17-35(19)28-15-29(37)34(3)27-13-4-21(16-33)14-26(27)28/h4-15,19-20,30H,17-18H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile?
4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile has a molecular weight of 498.58 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile is sourced from PubChem (CID 165147188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).