3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one

C28H29F3N4O2 — CID 139331656

IUPAC3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESCOc1nccc(C)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C28H29F3N4O2/c1-19-11-14-32-26(37-2)25(19)33-15-12-22(13-16-33)34-18-21-8-4-6-10-24(21)35(27(34)36)17-20-7-3-5-9-23(20)28(29,30)31/h3-11,14,22H,12-13,15-18H2,1-2H3
InChIKeySOWOOJNDKQMTGZ-UHFFFAOYSA-N
MW510.56 g/mol
LogP6.03
Rot. Bonds5

About 3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one

3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (PubChem CID 139331656) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
PubChem CID139331656
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESCOc1nccc(C)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C28H29F3N4O2/c1-19-11-14-32-26(37-2)25(19)33-15-12-22(13-16-33)34-18-21-8-4-6-10-24(21)35(27(34)36)17-20-7-3-5-9-23(20)28(29,30)31/h3-11,14,22H,12-13,15-18H2,1-2H3
InChIKeySOWOOJNDKQMTGZ-UHFFFAOYSA-N
XLogP6.03
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-(2-methoxy-6-methylphenyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
CID 139331627
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
2-[(1-fluorocyclopropyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620021
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
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-fluoropropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 155284099
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
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-N,N-dimethyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidine-2-carboxamide
CID 142620318
2-[2-[cyclopropyl(methyl)amino]ethyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620217

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The IUPAC name of 3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (CID 139331656) is 3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.
What is the SMILES notation for 3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The canonical SMILES for 3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is COc1nccc(C)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of 3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The InChIKey is SOWOOJNDKQMTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-19-11-14-32-26(37-2)25(19)33-15-12-22(13-16-33)34-18-21-8-4-6-10-24(21)35(27(34)36)17-20-7-3-5-9-23(20)28(29,30)31/h3-11,14,22H,12-13,15-18H2,1-2H3.
What are the key properties of 3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one has a molecular weight of 510.56 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is sourced from PubChem (CID 139331656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).