3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one

C26H29F4N3O2 — CID 143174797

IUPAC3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one
SMILESCCN1CCC[C@H](Cn2c(-c3ccccc3C)nc3ccc(OCC(F)(F)C(F)F)cc3c2=O)C1
InChIInChI=1S/C26H29F4N3O2/c1-3-32-12-6-8-18(14-32)15-33-23(20-9-5-4-7-17(20)2)31-22-11-10-19(13-21(22)24(33)34)35-16-26(29,30)25(27)28/h4-5,7,9-11,13,18,25H,3,6,8,12,14-16H2,1-2H3/t18-/m0/s1
InChIKeyUIWFIXBTCCLHAG-SFHVURJKSA-N
MW491.53 g/mol
LogP5.38
Rot. Bonds8

About 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one

3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one (PubChem CID 143174797) has the molecular formula C26H29F4N3O2 and a molecular weight of 491.53 g/mol. Its IUPAC name is 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one.

Molecular Properties

Compound Name3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one
PubChem CID143174797
Molecular FormulaC26H29F4N3O2
Molecular Weight491.53 g/mol
Exact Mass491.22
IUPAC Name3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one
SMILESCCN1CCC[C@H](Cn2c(-c3ccccc3C)nc3ccc(OCC(F)(F)C(F)F)cc3c2=O)C1
InChIInChI=1S/C26H29F4N3O2/c1-3-32-12-6-8-18(14-32)15-33-23(20-9-5-4-7-17(20)2)31-22-11-10-19(13-21(22)24(33)34)35-16-26(29,30)25(27)28/h4-5,7,9-11,13,18,25H,3,6,8,12,14-16H2,1-2H3/t18-/m0/s1
InChIKeyUIWFIXBTCCLHAG-SFHVURJKSA-N
XLogP5.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one?
The IUPAC name of 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one (CID 143174797) is 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one.
What is the SMILES notation for 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one?
The canonical SMILES for 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one is CCN1CCC[C@H](Cn2c(-c3ccccc3C)nc3ccc(OCC(F)(F)C(F)F)cc3c2=O)C1.
What is the InChIKey of 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one?
The InChIKey is UIWFIXBTCCLHAG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29F4N3O2/c1-3-32-12-6-8-18(14-32)15-33-23(20-9-5-4-7-17(20)2)31-22-11-10-19(13-21(22)24(33)34)35-16-26(29,30)25(27)28/h4-5,7,9-11,13,18,25H,3,6,8,12,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one?
3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one has a molecular weight of 491.53 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one is sourced from PubChem (CID 143174797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).