3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one

C28H28F3N3O — CID 142623821

IUPAC3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESCc1cccc(C)c1N1CC[C@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1
InChIInChI=1S/C28H28F3N3O/c1-19-8-7-9-20(2)26(19)32-15-14-23(18-32)33-17-22-11-4-6-13-25(22)34(27(33)35)16-21-10-3-5-12-24(21)28(29,30)31/h3-13,23H,14-18H2,1-2H3/t23-/m0/s1
InChIKeyWKDINXKCGOAGPJ-QHCPKHFHSA-N
MW479.55 g/mol
LogP6.54
Rot. Bonds4

About 3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one

3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (PubChem CID 142623821) has the molecular formula C28H28F3N3O and a molecular weight of 479.55 g/mol. Its IUPAC name is 3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
PubChem CID142623821
Molecular FormulaC28H28F3N3O
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESCc1cccc(C)c1N1CC[C@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1
InChIInChI=1S/C28H28F3N3O/c1-19-8-7-9-20(2)26(19)32-15-14-23(18-32)33-17-22-11-4-6-13-25(22)34(27(33)35)16-21-10-3-5-12-24(21)28(29,30)31/h3-13,23H,14-18H2,1-2H3/t23-/m0/s1
InChIKeyWKDINXKCGOAGPJ-QHCPKHFHSA-N
XLogP6.54
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The IUPAC name of 3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (CID 142623821) is 3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.
What is the SMILES notation for 3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The canonical SMILES for 3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is Cc1cccc(C)c1N1CC[C@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1.
What is the InChIKey of 3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The InChIKey is WKDINXKCGOAGPJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28F3N3O/c1-19-8-7-9-20(2)26(19)32-15-14-23(18-32)33-17-22-11-4-6-13-25(22)34(27(33)35)16-21-10-3-5-12-24(21)28(29,30)31/h3-13,23H,14-18H2,1-2H3/t23-/m0/s1.
What are the key properties of 3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one has a molecular weight of 479.55 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is sourced from PubChem (CID 142623821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).