(2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one

C21H18F3N3O — CID 99965125

IUPAC(2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one
SMILESCN1C(=O)c2ccccc2N(C)[C@H]1c1ccn(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O/c1-25-17-9-5-3-7-15(17)20(28)26(2)19(25)14-11-12-27(13-14)18-10-6-4-8-16(18)21(22,23)24/h3-13,19H,1-2H3/t19-/m1/s1
InChIKeySPPFAZCZDOGTPP-LJQANCHMSA-N
MW385.39 g/mol
LogP4.72
Rot. Bonds2

About (2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one

(2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one (PubChem CID 99965125) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is (2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one
PubChem CID99965125
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name(2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one
SMILESCN1C(=O)c2ccccc2N(C)[C@H]1c1ccn(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O/c1-25-17-9-5-3-7-15(17)20(28)26(2)19(25)14-11-12-27(13-14)18-10-6-4-8-16(18)21(22,23)24/h3-13,19H,1-2H3/t19-/m1/s1
InChIKeySPPFAZCZDOGTPP-LJQANCHMSA-N
XLogP4.72
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1,3-dimethyl-2-[1-(2-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one
CID 99965075
(2R)-2-[1-(2-ethylphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one
CID 99965132
(2S)-1,3-dimethyl-2-[1-(4-methylphenyl)pyrrol-3-yl]-2H-quinazolin-4-one
CID 99965084
2-(4-fluorophenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 3121410
2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one
CID 132654375
(2S)-2-[1-(3-ethoxyphenyl)pyrrol-3-yl]-1,3-dimethyl-2H-quinazolin-4-one
CID 99965142
(2S)-2-(4-hydroxyphenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 7106412
(2S)-3-ethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-thiazolidin-4-one
CID 99964984
(2S)-2-(3,4-dimethoxyphenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 7386974
2-(2-chlorophenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 3121405
(2S)-2-(4-hydroxy-3-methoxyphenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 1109453
6,13-dimethyl-13aH-quinazolino[2,3-a]phthalazine-5,8-dione
CID 91703871

Frequently Asked Questions

What is the IUPAC name of (2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one?
The IUPAC name of (2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one (CID 99965125) is (2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one.
What is the SMILES notation for (2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one?
The canonical SMILES for (2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one is CN1C(=O)c2ccccc2N(C)[C@H]1c1ccn(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of (2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one?
The InChIKey is SPPFAZCZDOGTPP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-25-17-9-5-3-7-15(17)20(28)26(2)19(25)14-11-12-27(13-14)18-10-6-4-8-16(18)21(22,23)24/h3-13,19H,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one?
(2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one has a molecular weight of 385.39 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,3-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2H-quinazolin-4-one is sourced from PubChem (CID 99965125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).