4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile

C28H26F3N3O3 — CID 90379123

IUPAC4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC2CCOCC2)cc1
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)21-3-1-4-22(15-21)34-23-5-2-6-24(35)25(23)26(20-9-7-18(16-32)8-10-20)33(27(34)36)17-19-11-13-37-14-12-19/h1,3-4,7-10,15,19,26H,2,5-6,11-14,17H2
InChIKeyBNERPRVQSQSEIT-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.99
Rot. Bonds4

About 4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile

4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile (PubChem CID 90379123) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile
PubChem CID90379123
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC2CCOCC2)cc1
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)21-3-1-4-22(15-21)34-23-5-2-6-24(35)25(23)26(20-9-7-18(16-32)8-10-20)33(27(34)36)17-19-11-13-37-14-12-19/h1,3-4,7-10,15,19,26H,2,5-6,11-14,17H2
InChIKeyBNERPRVQSQSEIT-UHFFFAOYSA-N
XLogP5.99
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-cyclopropyl-N-methylacetamide
CID 146676391
4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676518
4-(4-cyanophenyl)-N-cyclopropyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676513
2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 146676398
2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
CID 90373738
4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676525
4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile
CID 118692137
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
CID 118692895
(4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
CID 90311552
4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile;4-(4-cyanophenyl)-2,5-dioxo-N-propyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 161262110
3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile
CID 118695651
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
CID 90373607

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile?
The IUPAC name of 4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile (CID 90379123) is 4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile?
The canonical SMILES for 4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile is N#Cc1ccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC2CCOCC2)cc1.
What is the InChIKey of 4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile?
The InChIKey is BNERPRVQSQSEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c29-28(30,31)21-3-1-4-22(15-21)34-23-5-2-6-24(35)25(23)26(20-9-7-18(16-32)8-10-20)33(27(34)36)17-19-11-13-37-14-12-19/h1,3-4,7-10,15,19,26H,2,5-6,11-14,17H2.
What are the key properties of 4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile?
4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile has a molecular weight of 509.53 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile is sourced from PubChem (CID 90379123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).