4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile

C22H15F4N3O2 — CID 90373607

IUPAC4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c(F)c1
InChIInChI=1S/C22H15F4N3O2/c23-16-9-12(11-27)7-8-15(16)20-19-17(5-2-6-18(19)30)29(21(31)28-20)14-4-1-3-13(10-14)22(24,25)26/h1,3-4,7-10,20H,2,5-6H2,(H,28,31)
InChIKeyPCHDMCZXRKNDMX-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.99
Rot. Bonds2

About 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile

4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile (PubChem CID 90373607) has the molecular formula C22H15F4N3O2 and a molecular weight of 429.37 g/mol. Its IUPAC name is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
PubChem CID90373607
Molecular FormulaC22H15F4N3O2
Molecular Weight429.37 g/mol
Exact Mass429.11
IUPAC Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c(F)c1
InChIInChI=1S/C22H15F4N3O2/c23-16-9-12(11-27)7-8-15(16)20-19-17(5-2-6-18(19)30)29(21(31)28-20)14-4-1-3-13(10-14)22(24,25)26/h1,3-4,7-10,20H,2,5-6H2,(H,28,31)
InChIKeyPCHDMCZXRKNDMX-UHFFFAOYSA-N
XLogP4.99
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
CID 129017114
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
CID 131636268
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
CID 118691267
4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
CID 118699889
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
CID 118692895
4-[(4S)-1-[3-(difluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfonylbenzonitrile
CID 86270781
(4S)-4-(4-cyano-2-methylsulfanylphenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 129017107
4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile
CID 159738871
6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
CID 143823192
(4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 123504747
4-(4-cyanophenyl)-N-cyclopropyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676513
4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile
CID 90379123

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile (CID 90373607) is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile is N#Cc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c(F)c1.
What is the InChIKey of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile?
The InChIKey is PCHDMCZXRKNDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O2/c23-16-9-12(11-27)7-8-15(16)20-19-17(5-2-6-18(19)30)29(21(31)28-20)14-4-1-3-13(10-14)22(24,25)26/h1,3-4,7-10,20H,2,5-6H2,(H,28,31).
What are the key properties of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile?
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile has a molecular weight of 429.37 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 90373607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).