4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile

C27H20F5N5 — CID 168865939

IUPAC4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCC(N)CC3)nc3c(F)cc(-c4ccccc4C(F)(F)F)cc23)cc1F
InChIInChI=1S/C27H20F5N5/c28-22-12-15(5-6-16(22)14-33)24-20-11-17(19-3-1-2-4-21(19)27(30,31)32)13-23(29)25(20)36-26(35-24)37-9-7-18(34)8-10-37/h1-6,11-13,18H,7-10,34H2
InChIKeyJEZCCAORNOCUAG-UHFFFAOYSA-N
MW509.48 g/mol
LogP6.06
Rot. Bonds3

About 4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile (PubChem CID 168865939) has the molecular formula C27H20F5N5 and a molecular weight of 509.48 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
PubChem CID168865939
Molecular FormulaC27H20F5N5
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCC(N)CC3)nc3c(F)cc(-c4ccccc4C(F)(F)F)cc23)cc1F
InChIInChI=1S/C27H20F5N5/c28-22-12-15(5-6-16(22)14-33)24-20-11-17(19-3-1-2-4-21(19)27(30,31)32)13-23(29)25(20)36-26(35-24)37-9-7-18(34)8-10-37/h1-6,11-13,18H,7-10,34H2
InChIKeyJEZCCAORNOCUAG-UHFFFAOYSA-N
XLogP6.06
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile (CID 168865939) is 4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc(N3CCC(N)CC3)nc3c(F)cc(-c4ccccc4C(F)(F)F)cc23)cc1F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The InChIKey is JEZCCAORNOCUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F5N5/c28-22-12-15(5-6-16(22)14-33)24-20-11-17(19-3-1-2-4-21(19)27(30,31)32)13-23(29)25(20)36-26(35-24)37-9-7-18(34)8-10-37/h1-6,11-13,18H,7-10,34H2.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile has a molecular weight of 509.48 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 168865939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).