4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile

C20H15ClF3N3O — CID 46927979

IUPAC4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile
SMILESN#Cc1ccc([C@@]2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1
InChIInChI=1S/C20H15ClF3N3O/c21-15-7-8-17-16(9-15)20(14-5-6-14,13-3-1-12(10-25)2-4-13)27(18(28)26-17)11-19(22,23)24/h1-4,7-9,14H,5-6,11H2,(H,26,28)/t20-/m1/s1
InChIKeyOVRNWJYZCIAMGV-HXUWFJFHSA-N
MW405.81 g/mol
LogP5.28
Rot. Bonds3

About 4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile

4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile (PubChem CID 46927979) has the molecular formula C20H15ClF3N3O and a molecular weight of 405.81 g/mol. Its IUPAC name is 4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile
PubChem CID46927979
Molecular FormulaC20H15ClF3N3O
Molecular Weight405.81 g/mol
Exact Mass405.09
IUPAC Name4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile
SMILESN#Cc1ccc([C@@]2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1
InChIInChI=1S/C20H15ClF3N3O/c21-15-7-8-17-16(9-15)20(14-5-6-14,13-3-1-12(10-25)2-4-13)27(18(28)26-17)11-19(22,23)24/h1-4,7-9,14H,5-6,11H2,(H,26,28)/t20-/m1/s1
InChIKeyOVRNWJYZCIAMGV-HXUWFJFHSA-N
XLogP5.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.81
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile with MolForge

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Related Compounds

Dpc 961
CID 474120
Dpc 083
CID 5327770
6-Chloro-4-cyclopropyl-4-(2-phenylethynyl)-1,3-dihydroquinazolin-2-one
CID 455475
6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477003
6-Chloro-4-(phenylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477006
6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 44399582
2-[2-(6-Chloro-4-cyclopropyl-2-oxo-1,3-dihydroquinazolin-4-yl)ethynyl]benzonitrile
CID 455477
(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 477009
4-ethyl-6-chloro-4-phenyl-3-(2,2,2-trifluoroethyl)-3,4-dihydroquinazolin-2(1H)-one
CID 11559708
(-)-6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-3,4-dihydroquinazolin-2(1H)-one
CID 11853812
6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11854590
6-chloro-4-ethyl-5-fluoro-4-phenyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11855103

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile?
The IUPAC name of 4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile (CID 46927979) is 4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile?
The canonical SMILES for 4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile is N#Cc1ccc([C@@]2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1.
What is the InChIKey of 4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile?
The InChIKey is OVRNWJYZCIAMGV-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H15ClF3N3O/c21-15-7-8-17-16(9-15)20(14-5-6-14,13-3-1-12(10-25)2-4-13)27(18(28)26-17)11-19(22,23)24/h1-4,7-9,14H,5-6,11H2,(H,26,28)/t20-/m1/s1.
What are the key properties of 4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile?
4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile has a molecular weight of 405.81 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-6-chloro-4-cyclopropyl-2-oxo-3-(2,2,2-trifluoroethyl)-1H-quinazolin-4-yl]benzonitrile is sourced from PubChem (CID 46927979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).