4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile

C28H22F5N5 — CID 168865937

IUPAC4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
SMILESCC1(N)CCN(c2nc(-c3ccc(C#N)c(F)c3)c3cc(-c4c(F)cccc4C(F)(F)F)ccc3n2)CC1
InChIInChI=1S/C28H22F5N5/c1-27(35)9-11-38(12-10-27)26-36-23-8-7-16(24-20(28(31,32)33)3-2-4-21(24)29)13-19(23)25(37-26)17-5-6-18(15-34)22(30)14-17/h2-8,13-14H,9-12,35H2,1H3
InChIKeyVGDJJRLHMGUSRZ-UHFFFAOYSA-N
MW523.51 g/mol
LogP6.45
Rot. Bonds3

About 4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile

4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile (PubChem CID 168865937) has the molecular formula C28H22F5N5 and a molecular weight of 523.51 g/mol. Its IUPAC name is 4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
PubChem CID168865937
Molecular FormulaC28H22F5N5
Molecular Weight523.51 g/mol
Exact Mass523.18
IUPAC Name4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
SMILESCC1(N)CCN(c2nc(-c3ccc(C#N)c(F)c3)c3cc(-c4c(F)cccc4C(F)(F)F)ccc3n2)CC1
InChIInChI=1S/C28H22F5N5/c1-27(35)9-11-38(12-10-27)26-36-23-8-7-16(24-20(28(31,32)33)3-2-4-21(24)29)13-19(23)25(37-26)17-5-6-18(15-34)22(30)14-17/h2-8,13-14H,9-12,35H2,1H3
InChIKeyVGDJJRLHMGUSRZ-UHFFFAOYSA-N
XLogP6.45
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile (CID 168865937) is 4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile is CC1(N)CCN(c2nc(-c3ccc(C#N)c(F)c3)c3cc(-c4c(F)cccc4C(F)(F)F)ccc3n2)CC1.
What is the InChIKey of 4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The InChIKey is VGDJJRLHMGUSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5N5/c1-27(35)9-11-38(12-10-27)26-36-23-8-7-16(24-20(28(31,32)33)3-2-4-21(24)29)13-19(23)25(37-26)17-5-6-18(15-34)22(30)14-17/h2-8,13-14H,9-12,35H2,1H3.
What are the key properties of 4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile has a molecular weight of 523.51 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 168865937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).