3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one

C27H25F4N3O — CID 139330351

IUPAC3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESCc1cccc(F)c1N1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1
InChIInChI=1S/C27H25F4N3O/c1-18-7-6-11-23(28)25(18)32-14-13-21(17-32)33-16-20-9-3-5-12-24(20)34(26(33)35)15-19-8-2-4-10-22(19)27(29,30)31/h2-12,21H,13-17H2,1H3/t21-/m1/s1
InChIKeyYAPJCZSNWUNHRK-OAQYLSRUSA-N
MW483.51 g/mol
LogP6.37
Rot. Bonds4

About 3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one

3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (PubChem CID 139330351) has the molecular formula C27H25F4N3O and a molecular weight of 483.51 g/mol. Its IUPAC name is 3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
PubChem CID139330351
Molecular FormulaC27H25F4N3O
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC Name3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESCc1cccc(F)c1N1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1
InChIInChI=1S/C27H25F4N3O/c1-18-7-6-11-23(28)25(18)32-14-13-21(17-32)33-16-20-9-3-5-12-24(20)34(26(33)35)15-19-8-2-4-10-22(19)27(29,30)31/h2-12,21H,13-17H2,1H3/t21-/m1/s1
InChIKeyYAPJCZSNWUNHRK-OAQYLSRUSA-N
XLogP6.37
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The IUPAC name of 3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (CID 139330351) is 3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.
What is the SMILES notation for 3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The canonical SMILES for 3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is Cc1cccc(F)c1N1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1.
What is the InChIKey of 3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The InChIKey is YAPJCZSNWUNHRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H25F4N3O/c1-18-7-6-11-23(28)25(18)32-14-13-21(17-32)33-16-20-9-3-5-12-24(20)34(26(33)35)15-19-8-2-4-10-22(19)27(29,30)31/h2-12,21H,13-17H2,1H3/t21-/m1/s1.
What are the key properties of 3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one has a molecular weight of 483.51 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is sourced from PubChem (CID 139330351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).