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

C28H28F3N3O2 — CID 139331627

IUPAC3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESCOc1cccc(C)c1N1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1
InChIInChI=1S/C28H28F3N3O2/c1-19-8-7-13-25(36-2)26(19)32-15-14-22(18-32)33-17-21-10-4-6-12-24(21)34(27(33)35)16-20-9-3-5-11-23(20)28(29,30)31/h3-13,22H,14-18H2,1-2H3/t22-/m1/s1
InChIKeyYUWWNJUYTSABNE-JOCHJYFZSA-N
MW495.55 g/mol
LogP6.24
Rot. Bonds5

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

3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (PubChem CID 139331627) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
PubChem CID139331627
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESCOc1cccc(C)c1N1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1
InChIInChI=1S/C28H28F3N3O2/c1-19-8-7-13-25(36-2)26(19)32-15-14-22(18-32)33-17-21-10-4-6-12-24(21)34(27(33)35)16-20-9-3-5-11-23(20)28(29,30)31/h3-13,22H,14-18H2,1-2H3/t22-/m1/s1
InChIKeyYUWWNJUYTSABNE-JOCHJYFZSA-N
XLogP6.24
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
CID 139331656
1-[(3R)-1-(2,6-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]-2H-benzimidazole
CID 139333960
1-[1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 139332235
6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one
CID 142620080
2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620285
2-(cyclopropylmethyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
CID 142620288
2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
CID 142620062
1-[1-(2,6-dimethylphenyl)piperidin-4-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one
CID 142623776
2-(1-aminopropan-2-yl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 166058204
methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate
CID 142620241
2-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]propanenitrile
CID 142620135
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 150714723

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The IUPAC name of 3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (CID 139331627) is 3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.
What is the SMILES notation for 3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The canonical SMILES for 3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is COc1cccc(C)c1N1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1.
What is the InChIKey of 3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The InChIKey is YUWWNJUYTSABNE-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-19-8-7-13-25(36-2)26(19)32-15-14-22(18-32)33-17-21-10-4-6-12-24(21)34(27(33)35)16-20-9-3-5-11-23(20)28(29,30)31/h3-13,22H,14-18H2,1-2H3/t22-/m1/s1.
What are the key properties of 3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one has a molecular weight of 495.55 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is sourced from PubChem (CID 139331627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).