3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide

C27H27FN4O — CID 11249888

IUPAC3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1
InChIInChI=1S/C27H27FN4O/c1-19-17-32(11-10-30-19)18-22-5-3-6-23(13-22)25-14-21(8-9-26(25)28)16-31-27(33)24-7-2-4-20(12-24)15-29/h2-9,12-14,19,30H,10-11,16-18H2,1H3,(H,31,33)/t19-/m0/s1
InChIKeyZBEWUYNNNHETOS-IBGZPJMESA-N
MW442.54 g/mol
LogP4.09
Rot. Bonds6

About 3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide

3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide (PubChem CID 11249888) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
PubChem CID11249888
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1
InChIInChI=1S/C27H27FN4O/c1-19-17-32(11-10-30-19)18-22-5-3-6-23(13-22)25-14-21(8-9-26(25)28)16-31-27(33)24-7-2-4-20(12-24)15-29/h2-9,12-14,19,30H,10-11,16-18H2,1H3,(H,31,33)/t19-/m0/s1
InChIKeyZBEWUYNNNHETOS-IBGZPJMESA-N
XLogP4.09
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
The IUPAC name of 3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide (CID 11249888) is 3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1.
What is the InChIKey of 3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
The InChIKey is ZBEWUYNNNHETOS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27FN4O/c1-19-17-32(11-10-30-19)18-22-5-3-6-23(13-22)25-14-21(8-9-26(25)28)16-31-27(33)24-7-2-4-20(12-24)15-29/h2-9,12-14,19,30H,10-11,16-18H2,1H3,(H,31,33)/t19-/m0/s1.
What are the key properties of 3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide has a molecular weight of 442.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 11249888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).