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

C26H22F5N3O — CID 142623815

IUPAC3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESO=C1N(Cc2ccccc2C(F)(F)F)c2ccccc2CN1[C@H]1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C26H22F5N3O/c27-21-9-5-10-22(28)24(21)32-13-12-19(16-32)33-15-18-7-2-4-11-23(18)34(25(33)35)14-17-6-1-3-8-20(17)26(29,30)31/h1-11,19H,12-16H2/t19-/m0/s1
InChIKeyIXWZFXSOBMYKBS-IBGZPJMESA-N
MW487.47 g/mol
LogP6.20
Rot. Bonds4

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

3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (PubChem CID 142623815) has the molecular formula C26H22F5N3O and a molecular weight of 487.47 g/mol. Its IUPAC name is 3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
PubChem CID142623815
Molecular FormulaC26H22F5N3O
Molecular Weight487.47 g/mol
Exact Mass487.17
IUPAC Name3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESO=C1N(Cc2ccccc2C(F)(F)F)c2ccccc2CN1[C@H]1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C26H22F5N3O/c27-21-9-5-10-22(28)24(21)32-13-12-19(16-32)33-15-18-7-2-4-11-23(18)34(25(33)35)14-17-6-1-3-8-20(17)26(29,30)31/h1-11,19H,12-16H2/t19-/m0/s1
InChIKeyIXWZFXSOBMYKBS-IBGZPJMESA-N
XLogP6.20
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 56.20
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-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The IUPAC name of 3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (CID 142623815) is 3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.
What is the SMILES notation for 3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The canonical SMILES for 3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is O=C1N(Cc2ccccc2C(F)(F)F)c2ccccc2CN1[C@H]1CCN(c2c(F)cccc2F)C1.
What is the InChIKey of 3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The InChIKey is IXWZFXSOBMYKBS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22F5N3O/c27-21-9-5-10-22(28)24(21)32-13-12-19(16-32)33-15-18-7-2-4-11-23(18)34(25(33)35)14-17-6-1-3-8-20(17)26(29,30)31/h1-11,19H,12-16H2/t19-/m0/s1.
What are the key properties of 3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
3-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one has a molecular weight of 487.47 g/mol, XLogP of 6.20, 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-difluorophenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is sourced from PubChem (CID 142623815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).